1-Amino-3-(benzylthio)propylphosphonic acid

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Basic information

CAS: 77275-38-8
Standard SMILES: NC(CCSCc1ccccc1)P(=O)(O)O
InChIKey: AAOSGFZMVDFXOX-UHFFFAOYSA-N
Molecular formula: C10H16NO3PS
Average molar mass: 261.28 g/mol
Monoisotopic mass: 261.05885154

Names & identifiers

Preferred name: 1-Amino-3-(benzylthio)propylphosphonic acid
IUPAC: (1-amino-3-benzylsulfanylpropyl)phosphonic acid

Names & synonyms

77275-38-81-Amino-3-(benzylthio)propylphosphonic acid8Z6ZA89FL3NSC359094NSC 359094UNII-8Z6ZA89FL3NSC-359094(1-amino-3-benzylsulfanyl-propyl)phosphonic acid1-AMINO-3-(BENZYLTHIO)PROPANEPHOSPHONIC ACIDP-(1-AMINO-3-((PHENYLMETHYL)THIO)PROPYL)PHOSPHONIC ACIDPHOSPHONIC ACID, (1-AMINO-3-((PHENYLMETHYL)THIO)PROPYL)-PHOSPHONIC ACID, P-(1-AMINO-3-((PHENYLMETHYL)THIO)PROPYL)-

Database identifiers

CAS: 77275-38-8
PubChem CID: 338113
UNII: 8Z6ZA89FL3

Properties

Computed structural properties

XLogP: -2.2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 240

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Compound notes

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