1-(heptylsulfanyl)heptane

• ChemBase ID: 106859
• Molecular Formular: C14H30S
• Molecular Mass: 230.453
• Monoisotopic Mass: 230.20682196
• SMILES: CCCCCCCSCCCCCCC
• Canonical SMILES: CCCCCCCSCCCCCCC
• InChI: InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
• InChIKey: LEMIDOZYVQXGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(heptylsulfanyl)heptane
• IUPAC Traditional name: heptane, 1,1'-thiobis-
• Synonyms: N-HEPTYL SULFIDE

Database IDs

• CAS Number: 629-65-2
• PubChem SID: 162087718
• PubChem CID: 69422

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3312335
• LogD (pH = 7.4): 6.3312335
• Log P: 6.3312335
• Molar Refractivity: 74.3433 cm^3
• Polarizability: 29.64197 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201663

MP Biomedicals Rare Chemical collection