propane-1,2-dithiol

• ChemBase ID: 111242
• Molecular Formular: C3H8S2
• Molecular Mass: 108.22562
• Monoisotopic Mass: 108.00674226
• SMILES: CC(S)CS
• Canonical SMILES: SCC(S)C
• InChI: InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
• InChIKey: YGKHJWTVMIMEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,2-dithiol
• IUPAC Traditional name: 1,2-propanedithiol
• Synonyms: 1,2-Dimercaptopropane; 1,2-PROPANEDITHIOL

Database IDs

• CAS Number: 814-67-5
• EC Number: 212-398-5
• PubChem SID: 162097047
• PubChem CID: 61217
• Chemspider ID: 55160
• Unique Ingredient Identifier: GS64223D79
• Wikipedia Title: 1,2-Propanedithiol

CALCULATED PROPERTIES

• Acid pKa: 9.744906
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.3729726
• LogD (pH = 7.4): 1.371177
• Log P: 1.3729956
• Molar Refractivity: 31.3098 cm^3
• Polarizability: 12.370574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; soluble in organic solvents
• Boiling Point: 152°C
• Density: 1.068 g/ml

Safety Information

• RTECS: TZ2585000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: R; S:9-16-29

DETAILS

MP Biomedicals - 05218314

MP Biomedicals Rare Chemical collection