2-acetylsulfanyl-4,4-dimethylpentanoic acid

C9H16O3S — CID 18915941

IUPAC2-acetylsulfanyl-4,4-dimethylpentanoic acid
SMILESCC(=O)SC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(10)13-7(8(11)12)5-9(2,3)4/h7H,5H2,1-4H3,(H,11,12)
InChIKeyHOKBYUYNAVAJFL-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.16
Rot. Bonds3

About 2-acetylsulfanyl-4,4-dimethylpentanoic acid

2-acetylsulfanyl-4,4-dimethylpentanoic acid (PubChem CID 18915941) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-acetylsulfanyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4,4-dimethylpentanoic acid
PubChem CID18915941
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-acetylsulfanyl-4,4-dimethylpentanoic acid
SMILESCC(=O)SC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(10)13-7(8(11)12)5-9(2,3)4/h7H,5H2,1-4H3,(H,11,12)
InChIKeyHOKBYUYNAVAJFL-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetylsulfanyl-4,4-dimethylpentanoic 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 2-acetylsulfanyl-4,4-dimethylpentanoic acid?
The IUPAC name of 2-acetylsulfanyl-4,4-dimethylpentanoic acid (CID 18915941) is 2-acetylsulfanyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4,4-dimethylpentanoic acid is CC(=O)SC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4,4-dimethylpentanoic acid?
The InChIKey is HOKBYUYNAVAJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(10)13-7(8(11)12)5-9(2,3)4/h7H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-acetylsulfanyl-4,4-dimethylpentanoic acid?
2-acetylsulfanyl-4,4-dimethylpentanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 18915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).