butane-1,3-dithiol

• ChemBase ID: 138009
• Molecular Formular: C4H10S2
• Molecular Mass: 122.2522
• Monoisotopic Mass: 122.02239232
• SMILES: CC(CCS)S
• Canonical SMILES: SCCC(S)C
• InChI: InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• InChIKey: XMEPRJBZFCWFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,3-dithiol
• IUPAC Traditional name: butane-1,3-dithiol
• Synonyms: 1,3-Butanedithiol; 1,3-丁二硫醇

Database IDs

• CAS Number: 24330-52-7
• EC Number: 246-172-2
• MDL Number: MFCD00209500
• PubChem SID: 162232268; 24901763
• PubChem CID: 520119
• FEMA ID: 3529
• Council of Europe Number: 11910
• Flavis Number: 12.073

CALCULATED PROPERTIES

• Acid pKa: 9.835233
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6667979
• LogD (pH = 7.4): 1.6653385
• Log P: 1.6668165
• Molar Refractivity: 35.9442 cm^3
• Polarizability: 14.214548 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93 °C/30 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 1.023 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)
• Organoleptic: meaty; spicy; sulfurous; alliaceous (onion, garlic)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%
• Linear Formula: CH3CH(SH)CH2CH2SH