diethyl (carbamothioylmethyl)phosphonate

• ChemBase ID: 137802
• Molecular Formular: C6H14NO3PS
• Molecular Mass: 211.219021
• Monoisotopic Mass: 211.04320094
• SMILES: CCOP(=O)(CC(=S)N)OCC
• Canonical SMILES: CCOP(=O)(CC(=S)N)OCC
• InChI: InChI=1S/C6H14NO3PS/c1-3-9-11(8,10-4-2)5-6(7)12/h3-5H2,1-2H3,(H2,7,12)
• InChIKey: YTPHFFRQTRUHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (carbamothioylmethyl)phosphonate
• IUPAC Traditional name: diethyl carbamothioylmethylphosphonate
• Synonyms: Diethyl (2-amino-2-thioxoethyl)phosphonate; (2-氨基-2-硫氧乙基)膦酸二乙酯

Database IDs

• CAS Number: 77679-10-8
• MDL Number: MFCD00192020
• PubChem SID: 162232063
• PubChem CID: 3461779

CALCULATED PROPERTIES

• Acid pKa: 6.1338716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.123123944
• LogD (pH = 7.4): -1.0613581
• Log P: 0.21454223
• Molar Refractivity: 51.9089 cm^3
• Polarizability: 21.060608 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H14NO3PS