(sulfanylmethyl)phosphonate

• ChemBase ID: 3171
• Molecular Formular: CH3O3PS--
• Molecular Mass: 126.071481
• Monoisotopic Mass: 125.95405159
• SMILES: [O-]P(=O)([O-])CS
• Canonical SMILES: SCP(=O)([O-])[O-]
• InChI: InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2
• InChIKey: MJZCELCYTRONIX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (sulfanylmethyl)phosphonate
• IUPAC Traditional name: mercaptomethyl phosphonate
• Synonyms: Mercaptomethyl Phosphonate

Database IDs

• PubChem SID: 46505187; 160966615
• PubChem CID: 5288817

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6391736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.039368
• LogD (pH = 7.4): -3.1234558
• Log P: -0.74441767
• Molar Refractivity: 22.474 cm^3
• Polarizability: 9.813712 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.25
• LOG S: -1.09
• Solubility (Water): 1.32e+01 g/l

DETAILS

DrugBank - DB03498

Drug information: experimental