methyl 2-isothiocyanatopentanoate

• ChemBase ID: 307399
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: C(=NC(C(=O)OC)CCC)=S
• Canonical SMILES: CCCC(C(=O)OC)N=C=S
• InChI: InChI=1S/C7H11NO2S/c1-3-4-6(8-5-11)7(9)10-2/h6H,3-4H2,1-2H3
• InChIKey: MTFCKGYUNKZCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatopentanoate
• IUPAC Traditional name: methyl 2-isothiocyanatopentanoate
• Synonyms: methyl N-(thioxomethylene)norvalinate

Database IDs

• CAS Number: 1177284-96-6
• MDL Number: MFCD08059957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2293828
• LogD (pH = 7.4): 2.2293828
• Log P: 2.2293828
• Molar Refractivity: 45.8017 cm^3
• Polarizability: 18.271112 Å^3
• Polar Surface Area: 38.66 Å^2