[(2-aminoethyl)sulfanyl]cyclohexane

• ChemBase ID: 24781
• Molecular Formular: C8H17NS
• Molecular Mass: 159.29228
• Monoisotopic Mass: 159.10817055
• SMILES: S(C1CCCCC1)CCN
• Canonical SMILES: NCCSC1CCCCC1
• InChI: InChI=1S/C8H17NS/c9-6-7-10-8-4-2-1-3-5-8/h8H,1-7,9H2
• InChIKey: MDNQNAWXAWNTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminoethyl)sulfanyl]cyclohexane
• IUPAC Traditional name: [(2-aminoethyl)sulfanyl]cyclohexane
• Synonyms: 2-(Cyclohexylthio)ethanamine

Database IDs

• CAS Number: 67215-19-4
• MDL Number: MFCD09034635
• PubChem SID: 160988088
• PubChem CID: 303814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2465633
• LogD (pH = 7.4): -0.47856435
• Log P: 1.7586249
• Molar Refractivity: 48.1573 cm^3
• Polarizability: 19.341436 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false