ethyl 2-isothiocyanato-4-(methylsulfanyl)butanoate

• ChemBase ID: 28660
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: C(=NC(C(=O)OCC)CCSC)=S
• Canonical SMILES: CSCCC(C(=O)OCC)N=C=S
• InChI: InChI=1S/C8H13NO2S2/c1-3-11-8(10)7(9-6-12)4-5-13-2/h7H,3-5H2,1-2H3
• InChIKey: PZIMADCJEIBHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanato-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: ethyl 2-isothiocyanato-4-(methylsulfanyl)butanoate
• Synonyms: Ethyl 2-isothiocyanato-4-(methylthio)butanoate

Database IDs

• MDL Number: MFCD09972085
• PubChem SID: 160991967
• PubChem CID: 311887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.270528
• LogD (pH = 7.4): 2.270528
• Log P: 2.270528
• Molar Refractivity: 58.514 cm^3
• Polarizability: 23.17279 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false