2-(acetylsulfanylmethyl)butanedioic acid

C7H10O5S — CID 15307653

IUPAC2-(acetylsulfanylmethyl)butanedioic acid
SMILESCC(=O)SCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-4(8)13-3-5(7(11)12)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXFCUZVSVGRNFOR-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.44
Rot. Bonds5

About 2-(acetylsulfanylmethyl)butanedioic acid

2-(acetylsulfanylmethyl)butanedioic acid (PubChem CID 15307653) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)butanedioic acid
PubChem CID15307653
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2-(acetylsulfanylmethyl)butanedioic acid
SMILESCC(=O)SCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-4(8)13-3-5(7(11)12)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXFCUZVSVGRNFOR-UHFFFAOYSA-N
XLogP0.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)butanedioic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)butanedioic acid (CID 15307653) is 2-(acetylsulfanylmethyl)butanedioic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)butanedioic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)butanedioic acid is CC(=O)SCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)butanedioic acid?
The InChIKey is XFCUZVSVGRNFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-4(8)13-3-5(7(11)12)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(acetylsulfanylmethyl)butanedioic acid?
2-(acetylsulfanylmethyl)butanedioic acid has a molecular weight of 206.22 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)butanedioic acid is sourced from PubChem (CID 15307653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).