1,5-diethyl (2S)-2-isothiocyanatopentanedioate

• ChemBase ID: 52097
• Molecular Formular: C10H15NO4S
• Molecular Mass: 245.2954
• Monoisotopic Mass: 245.07217897
• SMILES: C(=O)(OCC)[C@H](CCC(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)N=C=S
• InChI: InChI=1S/C10H15NO4S/c1-3-14-9(12)6-5-8(11-7-16)10(13)15-4-2/h8H,3-6H2,1-2H3/t8-/m0/s1
• InChIKey: BEIMBFWLTYKYLU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (2S)-2-isothiocyanatopentanedioate
• IUPAC Traditional name: 1,5-diethyl (2S)-2-isothiocyanatopentanedioate
• Synonyms: Diethyl L-2-isothiocyanatoglutarate

Database IDs

• CAS Number: 58560-28-4
• MDL Number: MFCD09025687
• PubChem SID: 162056860
• PubChem CID: 7016577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7686509
• LogD (pH = 7.4): 1.7686509
• Log P: 1.7686509
• Molar Refractivity: 61.7334 cm^3
• Polarizability: 24.603859 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/1mm
• Density: 1.14

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%