3-isothiocyanatooctane

• ChemBase ID: 121596
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: C(=S)=NC(CC)CCCCC
• Canonical SMILES: CCCCCC(N=C=S)CC
• InChI: InChI=1S/C9H17NS/c1-3-5-6-7-9(4-2)10-8-11/h9H,3-7H2,1-2H3
• InChIKey: IUOQCUQCXBFNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatooctane
• IUPAC Traditional name: 3-isothiocyanatooctane
• Synonyms: 3-isothiocyanatooctane

Database IDs

• PubChem SID: 162215949
• PubChem CID: 2772287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2217836
• LogD (pH = 7.4): 4.2217836
• Log P: 4.2217836
• Molar Refractivity: 53.3475 cm^3
• Polarizability: 21.22108 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true