2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid

C7H13O7PS — CID 21478340

IUPAC2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid
SMILESCCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H13O7PS/c1-2-16-3-4(6(8)9)5(7(10)11)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeySPIJRQUNQRKRNA-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.07
Rot. Bonds7

About 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid

2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid (PubChem CID 21478340) has the molecular formula C7H13O7PS and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid
PubChem CID21478340
Molecular FormulaC7H13O7PS
Molecular Weight272.21 g/mol
Exact Mass272.01
IUPAC Name2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid
SMILESCCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H13O7PS/c1-2-16-3-4(6(8)9)5(7(10)11)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeySPIJRQUNQRKRNA-UHFFFAOYSA-N
XLogP0.07
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.07
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-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid (CID 21478340) is 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid is CCSCC(C(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid?
The InChIKey is SPIJRQUNQRKRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7PS/c1-2-16-3-4(6(8)9)5(7(10)11)15(12,13)14/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14).
What are the key properties of 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid?
2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid has a molecular weight of 272.21 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-3-phosphonobutanedioic acid is sourced from PubChem (CID 21478340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).