thiolan-2-one

• ChemBase ID: 112098
• Molecular Formular: C4H6OS
• Molecular Mass: 102.15484
• Monoisotopic Mass: 102.01393581
• SMILES: O=C1CCCS1
• Canonical SMILES: O=C1CCCS1
• InChI: InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
• InChIKey: KMSNYNIWEORQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-2-one
• IUPAC Traditional name: gamma-thiobutyrolactone
• Synonyms: 4-Butyrothiolactone; γ-Thiobutyrolactone; 4-BUTYROTHIOLACTONE; 4-丁巯内酯; γ-硫代丁内酯

Database IDs

• CAS Number: 1003-10-7
• EC Number: 213-700-8
• MDL Number: MFCD00005479
• PubChem SID: 162097439; 24846697
• PubChem CID: 13852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8004028
• LogD (pH = 7.4): 0.8004028
• Log P: 0.8004028
• Molar Refractivity: 26.653 cm^3
• Polarizability: 10.551304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39-40 °C/1 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• RTECS: XN1930000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H6OS

DETAILS

Sigma Aldrich - 105449

Packaging
10, 50 g in glass bottle