thiolan-3-one

• ChemBase ID: 89875
• Molecular Formular: C4H6OS
• Molecular Mass: 102.15484
• Monoisotopic Mass: 102.01393581
• SMILES: S1CC(=O)CC1
• Canonical SMILES: O=C1CSCC1
• InChI: InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
• InChIKey: DSXFPRKPFJRPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-3-one
• IUPAC Traditional name: thiolan-3-one
• Synonyms: 3-Thiophanone; Tetrahydrothiophen-3-one; 4,5-Dihydro-3(2H)-thiophenone; 4,5-Dihydro-3(2H)-thiophenone; Tetrahydrothiophen-3-one; Tetrahydrothiophen-3-one; 3-Oxotetrahydrothiophene; Thiolan-3-one; 3-Oxothiolane; Dihydrothiophen-3(2H)-one; thiolan-3-one; 3-噻吩烷酮; 四氢噻吩-3-酮; 4,5-二氢-3(2H)-噻吩酮; 四氢噻酚-3-酮

Database IDs

• CAS Number: 1003-04-9
• EC Number: 213-698-9
• MDL Number: MFCD00005412
• Beilstein Number: 105201
• PubChem SID: 162076730; 24863269; 24901594; 24856036
• PubChem CID: 61252
• FEMA ID: 3266
• Council of Europe Number: 2337
• Flavis Number: 15.012

CALCULATED PROPERTIES

• Acid pKa: 17.731915
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5544182
• LogD (pH = 7.4): 0.5544182
• Log P: 0.5544182
• Molar Refractivity: 26.8645 cm^3
• Polarizability: 10.513555 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow liquid
• Melting Point: 52 - 54°C
• Boiling Point: 174-175°C; 175 °C(lit.); 175°C
• Flash Point: 172.4 °F; 77°C(170°F); 78 °C
• Density: 1.192; 1.194; 1.194 g/mL at 25 °C(lit.)
• Refractive Index: 1.528; 1.5290; n20/D 1.528(lit.); n20/D 1.530
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 0.17
• Organoleptic: butter; meaty; alliaceous (onion, garlic)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 97%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C4H6OS

DETAILS

Sigma Aldrich - 264784

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W326607

Packaging
Packaged in glass bottles

Sigma Aldrich - 37390

Other Notes
Synthetic intermediate1