Tetramethylene sulfoxide (HCID 1128)

Overview

Tetrahydrothiophene 1-oxide is a member of tetrahydrothiophenes.

Names & identifiers

Preferred name: Tetramethylene sulfoxide
IUPAC: thiolane 1-oxide
English name: Tetramethylene sulfoxide
Molecular formula: C4H8OS
Molecular weight: 104.17

Names & synonyms

Tetramethylene sulfoxide1600-44-8tetrahydrothiophene 1-oxideThiolane 1-oxideThiophane oxideTetrahydrothiophene oxideTHIOPHENE, TETRAHYDRO-, 1-OXIDEThiophane monoxideTetramethylene sulphoxideFL7PF5FLM2DTXSID6061814NSC-65433

Show more names

thiophane1-oxidethiophanemonoxide1λ?-thiolan-1-oneThiophene sulfoxide

RefChem:897349DTXCID6035152216-493-2Thiophane 1-oxideTetrametylene sulfoxideMFCD00005477NSC 654331-thiolan-1-one

Database identifiers

CAS: 1600-44-8
PubChem CID: 1128
DTXSID: DTXSID6061814
ChEMBL: CHEMBL1207
ChEBI: CHEBI:138746
UNII: FL7PF5FLM2
EC Number: 216-493-2
Nikkaji: J40.777A

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 61.9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesSchoenflies notation

LogP-0.96

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point: 235 · 235-237 °C(lit.)
Density: 1.158 g/mL · 1.158 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.52(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
form: Liquid
color: Clear colorless to yellow
Water Solubility: Fully miscible in water.
BRN: 105274 · 105274
Dielectric constant: 5.6 · 5.6(25℃)
InChI: 1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N
SMILES: O=S1CCCC1
CAS DataBase Reference: 1600 · 1600-44-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 PF5FLM2 · FL7PF5FLM2
EPA Substance Registry System: 1 · Thiophene, tetrahydro-, 1-oxide (1600-44-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 830000 · XN0830000
TSCA: TSCA listed
HS Code: 29041000 · 29041000
Storage Class: 10 · 10 - Combustible liquids
Toxicity: 50 · mouse,LD50,intraperitoneal,3500mg/kg (3500mg/kg),International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationThiophene, tetrahydro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 3,500 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: XN0830000
hs_code: 29041000
Toxicity: mouse,LD50,intraperitoneal,3500mg/kg (3500mg/kg),International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961.
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationThiophene, tetrahydro-, 1-oxide: ACTIVE

Applications

UsesIn a comparative study of aromatic fluorodenitration with Potassium fluoride, in several dipolar aprotic solvents, a much faster reaction rate was observed with DMSO or tetramethylene sulfoxide than with the more commonly used Sulfolane.