Basic information
- Standard SMILES
Sc1cccs1- InChIKey
SWEDAZLCYJDAGW-UHFFFAOYSA-N- Molecular formula
- C4H4S2
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 115.97544213
Overview
Thiophene-2-thiol is a heteroarene.
Names & identifiers
- Preferred name
- 2-Thiophenethiol
- IUPAC
- thiophene-2-thiol
- English name
- 2-Thiophenethiol
- Molecular formula
- C4H4S2
- Molecular weight
- 116.2
Names & synonyms
Thiophene-2-thiol2-Thiophenethiol7774-74-52-Thienyl mercaptan2-thienylmercaptanFEMA No. 3062UNII-F3LB1437XQF3LB1437XQ2-THIENYL MERCAPTAN [FHFI]EINECS 231-881-1DTXSID40228362RefChem:89471
Show more names
FEMA 30622-THIOPHENTHIOL2-MERCAPTOTHIOPHEN
DTXCID60150853SWEDAZLCYJDAGW-UHFFFAOYSA-N2-Mercaptothiophenethiophenethiol2-Thienylthiol2-SulphanylthiopheneThienylmercaptanC4H4S2
Database identifiers
- CAS
7774-74-5- PubChem CID
- 522674
- DTXSID
DTXSID40228362- ChEBI
CHEBI:185433- UNII
- F3LB1437XQ
- EC Number
- 231-881-1
- Nikkaji
- J101.034D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 29.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 44.8
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.250-1.255
Flavoring AgentsEU Flavoring substances
Solubility
Very slightly soluble in water
Miscible at room temperature (in ethanol)
Boiling Point
166.00 °C. @ 760.00 mm Hg
166 °C
Refractive Index1.618-1.622
Physical Description
Liquid
Oily, colourless to orange liquid; powerful, sulferaceous, burnt-caramel, roasted-coffee odour
Physicochemical properties
- Boiling point
- 129 °C · 129 °C(lit.)
- Density
- 1.252 g/mL · 1.252 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.62(lit.)
- FEMA
- 3062 · 3062 | 2-THIENYL MERCAPTAN
- FLAVIS Number
- 15.001 · 15.001 | 2-Mercaptothiophene
- Flash point
- 150 °F · 150 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- soluble in Chloroform, DMSO
- pka
- 6.38 · 6.38±0.43(Predicted)
- form
- clear liquid
- color
- Light yellow to Brown
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. burnt caramel roasted coffee
- Odor Type
- caramellic
- Sensitive
- Air Sensitive
- JECFA Number
- 1052 · 1052
- BRN
- 104650 · 104650
- InChIKey
- SWEDAZLCYJDAGW-UHFFFAOYSA-N
- LogP
- 2.2 · 2.20
- CAS DataBase Reference
- 7774 · 7774-74-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-THIENYL MERCAPTAN
- FDA UNII
- 3 LB1437XQ · F3LB1437XQ
- NIST Chemistry Reference
- 2 · 2-Thiophenethiol(7774-74-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-36/38-21/22-20/22
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 3334 · UN3334
- WGK Germany
- 3 · 3
- F
- 10 · 10-13-23
- Hazard Note
- Irritant
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29349990 · 29349990
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1423) of reports.
Warning
H302 (96.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1423 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Thiophenethiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26075
2-Thiophenethiol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (96.3%)
Safety data
- F
- 10-13-23
- wgk
- 3
- ridadr
- UN3334
- hs_code
- 29349990
- risk_code
- 36/37/38-36/38-21/22-20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 9
- packing_group
- III
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Uses2-Thiophenethiol is used in biological studies to evaluate the changes in key odorants of hazelnut induced by roasting.
Preparation methods
PreparationBy heating sodium sulfosuccinate with phosphorous trichloride; also by reduction of thiophene-2-sulfonyl chloride.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Additional notes
DefinitionChEBI: Thiophene-2-thiol is a heteroarene.
Related reactions
76 records
Linked notes
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