1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid

C9H14O2S — CID 65353033

IUPAC1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CC=CC1
InChIInChI=1S/C9H14O2S/c1-7(2)12-9(8(10)11)5-3-4-6-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)
InChIKeyLOPIYNJHYBSKSV-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.30
Rot. Bonds3

About 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid

1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid (PubChem CID 65353033) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid
PubChem CID65353033
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CC=CC1
InChIInChI=1S/C9H14O2S/c1-7(2)12-9(8(10)11)5-3-4-6-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)
InChIKeyLOPIYNJHYBSKSV-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-propan-2-ylsulfanylcyclopent-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 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid (CID 65353033) is 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid is CC(C)SC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is LOPIYNJHYBSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7(2)12-9(8(10)11)5-3-4-6-9/h3-4,7H,5-6H2,1-2H3,(H,10,11).
What are the key properties of 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid?
1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 186.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).