methyl 2-isothiocyanato-4-(methylsulfanyl)butanoate

• ChemBase ID: 119723
• Molecular Formular: C7H11NO2S2
• Molecular Mass: 205.29774
• Monoisotopic Mass: 205.0231206
• SMILES: C(=NC(C(=O)OC)CCSC)=S
• Canonical SMILES: CSCCC(C(=O)OC)N=C=S
• InChI: InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3
• InChIKey: HNBACGFGPNFPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107754
• PubChem CID: 140796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.91372
• LogD (pH = 7.4): 1.91372
• Log P: 1.91372
• Molar Refractivity: 53.7654 cm^3
• Polarizability: 21.335419 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true