2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid

C9H15O7PS — CID 53374542

IUPAC2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)(=S)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15O7PS/c10-7(11)2-1-6(9(14)15)5-17(16,18)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,18)
InChIKeySWJHPXANUBMSEK-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.41
Rot. Bonds9

About 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid

2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid (PubChem CID 53374542) has the molecular formula C9H15O7PS and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid
PubChem CID53374542
Molecular FormulaC9H15O7PS
Molecular Weight298.25 g/mol
Exact Mass298.03
IUPAC Name2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)(=S)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15O7PS/c10-7(11)2-1-6(9(14)15)5-17(16,18)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,18)
InChIKeySWJHPXANUBMSEK-UHFFFAOYSA-N
XLogP0.41
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid?
The IUPAC name of 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid (CID 53374542) is 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid is O=C(O)CCC(CP(O)(=S)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid?
The InChIKey is SWJHPXANUBMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O7PS/c10-7(11)2-1-6(9(14)15)5-17(16,18)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,18).
What are the key properties of 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid?
2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid has a molecular weight of 298.25 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxyethyl(hydroxy)phosphinothioyl]methyl]pentanedioic acid is sourced from PubChem (CID 53374542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).