2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid

C10H14O2S2 — CID 88836992

IUPAC2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid
SMILESCC1C=CC(C2SCCS2)C1C(=O)O
InChIInChI=1S/C10H14O2S2/c1-6-2-3-7(8(6)9(11)12)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12)
InChIKeyFAFRCUVJCDVCKP-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.32
Rot. Bonds2

About 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid

2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid (PubChem CID 88836992) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid
PubChem CID88836992
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid
SMILESCC1C=CC(C2SCCS2)C1C(=O)O
InChIInChI=1S/C10H14O2S2/c1-6-2-3-7(8(6)9(11)12)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12)
InChIKeyFAFRCUVJCDVCKP-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic 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-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid (CID 88836992) is 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid is CC1C=CC(C2SCCS2)C1C(=O)O.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is FAFRCUVJCDVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-6-2-3-7(8(6)9(11)12)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid?
2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 230.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 88836992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).