thiolane

• ChemBase ID: 129799
• Molecular Formular: C4H8S
• Molecular Mass: 88.17132
• Monoisotopic Mass: 88.03467126
• SMILES: S1CCCC1
• Canonical SMILES: C1CCCS1
• InChI: InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
• InChIKey: RAOIDOHSFRTOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolane
• IUPAC Traditional name: tetrahydrothiophene
• Synonyms: Thiolane; Tetrahydrothiophene; Tetrahydrothiophene; thiophane; tetramethylene sulfide; Tetrahydrothiophene; 噻吩烷; 四氢硫杂茂; 四甲撑硫; 四氢噻吩

Database IDs

• CAS Number: 110-01-0
• EC Number: 203-728-9
• MDL Number: MFCD00005476
• Beilstein Number: 102392
• Merck Index: 149218
• PubChem SID: 24867676; 24888908; 162224087; 24899981
• PubChem CID: 1127
• CHEBI ID: 48458
• CHEMBL: 1379
• Chemspider ID: 1095
• Wikipedia Title: Tetrahydrothiophene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.421821
• LogD (pH = 7.4): 1.421821
• Log P: 1.421821
• Molar Refractivity: 26.5311 cm^3
• Polarizability: 10.434874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96 °C(lit.); -96°C; -96°C
• Boiling Point: 119 °C(lit.); 119°C; 120-121°C
• Flash Point: 13 °C; 19°C(66°F); 55.4 °F
• Density: 0.999; 0.999 g/mL; 1 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.504(lit.); n20/D 1.506
• Vapor Pressure: 18 mmHg ( 25 °C)

Safety Information

• RTECS: XN0370000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2412; UN2412
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/38-52/53
• Safety Statements: 16-23-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H319-H332-H412; H225-H302-H312-H332-H315-H319-H412
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P210-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2412 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C4H8S

DETAILS

Sigma Aldrich - T15601

Packaging
2 kg in glass bottle
5, 100, 500 g in glass bottle