3-[(3-hydroxypropyl)sulfanyl]propan-1-ol

• ChemBase ID: 148406
• Molecular Formular: C6H14O2S
• Molecular Mass: 150.23916
• Monoisotopic Mass: 150.07145069
• SMILES: C(CO)CSCCCO
• Canonical SMILES: OCCCSCCCO
• InChI: InChI=1S/C6H14O2S/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2
• InChIKey: QRQVZZMTKYXEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypropyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(3-hydroxypropyl)sulfanyl]propan-1-ol
• Synonyms: 3,3′-Thiodipropanol; 3,3′-硫代二丙醇

Database IDs

• CAS Number: 10595-09-2
• EC Number: 234-202-7
• MDL Number: MFCD00002954
• PubChem SID: 24852325; 162242582
• PubChem CID: 66358

CALCULATED PROPERTIES

• Acid pKa: 15.646264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24426097
• LogD (pH = 7.4): -0.24426098
• Log P: -0.24426097
• Molar Refractivity: 41.3055 cm^3
• Polarizability: 16.090889 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.092 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51(lit.)

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: 98%
• Linear Formula: S(CH2CH2CH2OH)2

DETAILS

Sigma Aldrich - 205346

Packaging
1, 5 g in glass bottle