3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid

C6H10O3S — CID 141341505

IUPAC3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)S
InChIInChI=1S/C6H10O3S/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyYMJKMLSHVWYIAG-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.94
Rot. Bonds3

About 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid

3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid (PubChem CID 141341505) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
PubChem CID141341505
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)S
InChIInChI=1S/C6H10O3S/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyYMJKMLSHVWYIAG-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid (CID 141341505) is 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid is CC(C)(CC(=O)O)C(=O)S.
What is the InChIKey of 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is YMJKMLSHVWYIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid?
3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 141341505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).