2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid

C11H20O3S — CID 141195084

IUPAC2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
SMILESCCCC(=O)C(SCC)(C(=O)O)C(C)C
InChIInChI=1S/C11H20O3S/c1-5-7-9(12)11(8(3)4,10(13)14)15-6-2/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyVTLKEQXCSAWNAJ-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.59
Rot. Bonds7

About 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid

2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid (PubChem CID 141195084) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
PubChem CID141195084
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
SMILESCCCC(=O)C(SCC)(C(=O)O)C(C)C
InChIInChI=1S/C11H20O3S/c1-5-7-9(12)11(8(3)4,10(13)14)15-6-2/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyVTLKEQXCSAWNAJ-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-oxo-2,2-di(propan-2-yl)hexanoic acid
CID 173314036
2,2,3-trimethyl-3-propan-2-ylheptan-4-one
CID 170848971
5-hydroxy-5-propan-2-yloctan-4-one
CID 121217425
5-methyl-5-propan-2-yloctan-4-one
CID 123521732
1-(trifluoromethylsulfanyl)pentan-2-one
CID 158265076
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
CID 174776322
2,3-dimethyl-3-propoxyheptan-4-one
CID 83225943
1,1,1-trichloropentan-2-one
CID 87815684
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304
3,5,9,11-tetraoxotetradecane-3,3,9,9-tetracarboxylic acid
CID 148562505
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid?
The IUPAC name of 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid (CID 141195084) is 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid?
The canonical SMILES for 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid is CCCC(=O)C(SCC)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid?
The InChIKey is VTLKEQXCSAWNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-5-7-9(12)11(8(3)4,10(13)14)15-6-2/h8H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid?
2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 141195084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).