1,5-dimethyl 2-isothiocyanatopentanedioate

• ChemBase ID: 28662
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: C(=NC(C(=O)OC)CCC(=O)OC)=S
• Canonical SMILES: S=C=NC(C(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C8H11NO4S/c1-12-7(10)4-3-6(9-5-14)8(11)13-2/h6H,3-4H2,1-2H3
• InChIKey: KLMJCPVACFOOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 2-isothiocyanatopentanedioate
• IUPAC Traditional name: 1,5-dimethyl 2-isothiocyanatopentanedioate
• Synonyms: Dimethyl 2-isothiocyanatopentanedioate

Database IDs

• MDL Number: MFCD08282624
• PubChem SID: 160991969
• PubChem CID: 16394656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.055035
• LogD (pH = 7.4): 1.055035
• Log P: 1.055035
• Molar Refractivity: 52.2362 cm^3
• Polarizability: 20.94748 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false