Tetrahydro-2H-thiopyran-4-ol

HCID 576296

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Basic information

CAS: 29683-23-6
Standard SMILES: OC1CCSCC1
InChIKey: YODQQARABJQLIP-UHFFFAOYSA-N
Molecular formula: C5H10OS
Average molar mass: 118.2 g/mol
Monoisotopic mass: 118.04523594

Names & identifiers

Preferred name: Tetrahydro-2H-thiopyran-4-ol
IUPAC: thian-4-ol
English name: Tetrahydrothiopyran-4-ol 97
Molecular formula: C5H10OS
Molecular weight: 118.2

Names & synonyms

Tetrahydro-2H-thiopyran-4-ol29683-23-6DTXSID40341863RefChem:897109DTXCID00292943800-363-2thian-4-olTetrahydrothiopyran-4-ol2H-Thiopyran-4-ol, tetrahydro-MFCD02942489Tetrahydrothiapyran-4-ol4-hydroxytetrahydrothiopyran

Show more names

4-HydroxythianeTetrahydrothiophene-4-olThiopyran-4-ol, tetrahydro-Tetrahydro-2H-thiopyran-4-OTetrahydrothiopyran-4-ol 974-hydroxy-tetrahydro-2H-thiopyran

SCHEMBL2041793-hydroxypentamethylene sulfideDS-1734SY019603T3373EN300-211456Thiacyclohexane-4-oltetrahydro-4H-thiopyran-4-ol

Database identifiers

CAS: 29683-23-6
PubChem CID: 576296
DTXSID: DTXSID40341863
EC Number: 800-363-2
Nikkaji: J2.212.997J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 50

Physicochemical properties

Melting point: 47 · 47-51 °C (lit.)
Boiling point: 70 °C/0.05mmHg · 70°C/0.05mmHg(lit.)
Density: 1.148 · 1.148±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to lump
pka: 14.56 · 14.56±0.20(Predicted)
color: White to Almost white
InChI: 1S/C5H10OS/c6-5-1-3-7-4-2-5/h5-6H,1-4H2
InChIKey: YODQQARABJQLIP-UHFFFAOYSA-N
SMILES: OC1CCSCC1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: UN 3335
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesTetrahydrothiopyran-4-ol is a sulfur containing heterocyclic building block. Tetrahydrothiopyran-4-ol can be synthesized from tetrahydrothiopyran-4-one. It participates in the synthesis of 4-hydroxyl-1-methyltetrahydrothiopyranium iodide.

General DescriptionTetrahydrothiopyran-4-ol is a sulfur containing heterocyclic building block. Tetrahydrothiopyran-4-ol can be synthesized from tetrahydrothiopyran-4-one. It participates in the synthesis of 4-hydroxyl-1-methyltetrahydrothiopyranium iodide.