1,6-dimethyl 2-isothiocyanatohexanedioate

• ChemBase ID: 119684
• Molecular Formular: C9H13NO4S
• Molecular Mass: 231.26882
• Monoisotopic Mass: 231.0565289
• SMILES: C(=NC(C(=O)OC)CCCC(=O)OC)=S
• Canonical SMILES: S=C=NC(C(=O)OC)CCCC(=O)OC
• InChI: InChI=1S/C9H13NO4S/c1-13-8(11)5-3-4-7(10-6-15)9(12)14-2/h7H,3-5H2,1-2H3
• InChIKey: DKVGRKDZZLRZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl 2-isothiocyanatohexanedioate
• IUPAC Traditional name: 1,6-dimethyl 2-isothiocyanatohexanedioate
• Synonyms: dimethyl 2-isothiocyanatohexanedioate

Database IDs

• PubChem SID: 162107732
• PubChem CID: 16394657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4996036
• LogD (pH = 7.4): 1.4996036
• Log P: 1.4996036
• Molar Refractivity: 56.8372 cm^3
• Polarizability: 22.774433 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true