2-oxocyclopentane-1-carbothioic S-acid

C6H8O2S — CID 19374959

IUPAC2-oxocyclopentane-1-carbothioic S-acid
SMILESO=C(S)C1CCCC1=O
InChIInChI=1S/C6H8O2S/c7-5-3-1-2-4(5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyGMHANWTVAMLUGN-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.81
Rot. Bonds1

About 2-oxocyclopentane-1-carbothioic S-acid

2-oxocyclopentane-1-carbothioic S-acid (PubChem CID 19374959) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-oxocyclopentane-1-carbothioic S-acid.

Molecular Properties

Compound Name2-oxocyclopentane-1-carbothioic S-acid
PubChem CID19374959
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name2-oxocyclopentane-1-carbothioic S-acid
SMILESO=C(S)C1CCCC1=O
InChIInChI=1S/C6H8O2S/c7-5-3-1-2-4(5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyGMHANWTVAMLUGN-UHFFFAOYSA-N
XLogP0.81
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-oxocyclopentane-1-carbothioic S-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-oxocyclopentane-1-carbothioic S-acid?
The IUPAC name of 2-oxocyclopentane-1-carbothioic S-acid (CID 19374959) is 2-oxocyclopentane-1-carbothioic S-acid.
What is the SMILES notation for 2-oxocyclopentane-1-carbothioic S-acid?
The canonical SMILES for 2-oxocyclopentane-1-carbothioic S-acid is O=C(S)C1CCCC1=O.
What is the InChIKey of 2-oxocyclopentane-1-carbothioic S-acid?
The InChIKey is GMHANWTVAMLUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c7-5-3-1-2-4(5)6(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 2-oxocyclopentane-1-carbothioic S-acid?
2-oxocyclopentane-1-carbothioic S-acid has a molecular weight of 144.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxocyclopentane-1-carbothioic S-acid is sourced from PubChem (CID 19374959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).