4-acetylsulfanylbutane-1,2,3-tricarboxylic acid

C9H12O7S — CID 135150863

IUPAC4-acetylsulfanylbutane-1,2,3-tricarboxylic acid
SMILESCC(=O)SCC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7S/c1-4(10)17-3-6(9(15)16)5(8(13)14)2-7(11)12/h5-6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyFQMXDAROUOJHAO-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.14
Rot. Bonds7

About 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid

4-acetylsulfanylbutane-1,2,3-tricarboxylic acid (PubChem CID 135150863) has the molecular formula C9H12O7S and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-acetylsulfanylbutane-1,2,3-tricarboxylic acid
PubChem CID135150863
Molecular FormulaC9H12O7S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name4-acetylsulfanylbutane-1,2,3-tricarboxylic acid
SMILESCC(=O)SCC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O7S/c1-4(10)17-3-6(9(15)16)5(8(13)14)2-7(11)12/h5-6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyFQMXDAROUOJHAO-UHFFFAOYSA-N
XLogP0.14
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid (CID 135150863) is 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid is CC(=O)SCC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid?
The InChIKey is FQMXDAROUOJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7S/c1-4(10)17-3-6(9(15)16)5(8(13)14)2-7(11)12/h5-6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid?
4-acetylsulfanylbutane-1,2,3-tricarboxylic acid has a molecular weight of 264.25 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanylbutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 135150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).