3-(isothiocyanatomethyl)heptane

• ChemBase ID: 250443
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: C(=S)=NCC(CC)CCCC
• Canonical SMILES: CCCCC(CN=C=S)CC
• InChI: InChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3
• InChIKey: ZYEYDQLSVHQXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isothiocyanatomethyl)heptane
• IUPAC Traditional name: 3-(isothiocyanatomethyl)heptane
• Synonyms: 3-(isothiocyanatomethyl)heptane

Database IDs

• CAS Number: 21663-56-9
• MDL Number: MFCD07366406
• PubChem SID: 164306353
• PubChem CID: 16226768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.092228
• LogD (pH = 7.4): 4.092228
• Log P: 4.092228
• Molar Refractivity: 53.4773 cm^3
• Polarizability: 21.220978 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 4.739

Product Information

• Purity: 95%