1-[(acetylsulfanyl)methyl]cyclopentane-1-carbonitrile

• ChemBase ID: 249066
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: N#CC1(CSC(=O)C)CCCC1
• Canonical SMILES: N#CC1(CCCC1)CSC(=O)C
• InChI: InChI=1S/C9H13NOS/c1-8(11)12-7-9(6-10)4-2-3-5-9/h2-5,7H2,1H3
• InChIKey: MSDNJAXSFNYLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(acetylsulfanyl)methyl]cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-[(acetylsulfanyl)methyl]cyclopentane-1-carbonitrile
• Synonyms: 1-[(acetylsulfanyl)methyl]cyclopentane-1-carbonitrile

Database IDs

• PubChem SID: 164304976
• PubChem CID: 71758653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8707567
• LogD (pH = 7.4): 1.8707567
• Log P: 1.8707567
• Molar Refractivity: 49.9963 cm^3
• Polarizability: 19.599028 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.744

Product Information

• Purity: 95%