pentadecane-1-thiol

• ChemBase ID: 148465
• Molecular Formular: C15H32S
• Molecular Mass: 244.47958
• Monoisotopic Mass: 244.22247202
• SMILES: CCCCCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCCCCS
• InChI: InChI=1S/C15H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
• InChIKey: IGMQODZGDORXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecane-1-thiol
• IUPAC Traditional name: pentadecane-1-thiol
• Synonyms: 1-Pentadecanethiol; N-十五烷基硫醇

Database IDs

• CAS Number: 25276-70-4
• EC Number: 246-785-5
• MDL Number: MFCD00059147
• PubChem SID: 162242640; 24873876
• PubChem CID: 91373

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.9469385
• LogD (pH = 7.4): 6.9463096
• Log P: 6.9469466
• Molar Refractivity: 78.7745 cm^3
• Polarizability: 31.483143 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 325 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.847 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(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: CH3(CH2)14SH

DETAILS

Sigma Aldrich - 516295

Packaging
1 g in glass bottle