heptane-4-thiol

• ChemBase ID: 265622
• Molecular Formular: C7H16S
• Molecular Mass: 132.26694
• Monoisotopic Mass: 132.09727151
• SMILES: SC(CCC)CCC
• Canonical SMILES: CCCC(CCC)S
• InChI: InChI=1S/C7H16S/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: OPLGIZOGDFCNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-4-thiol
• IUPAC Traditional name: heptane-4-thiol
• Synonyms: heptane-4-thiol

Database IDs

• MDL Number: MFCD11193830
• PubChem SID: 164321532
• PubChem CID: 12627260

CALCULATED PROPERTIES

• Acid pKa: 10.066799
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3365686
• LogD (pH = 7.4): 3.3357124
• Log P: 3.3365796
• Molar Refractivity: 41.7565 cm^3
• Polarizability: 16.708923 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.6

Product Information

• Purity: 95%