5-methyl-2-propan-2-ylcyclopentene-1-thiol

C9H16S — CID 45095992

IUPAC5-methyl-2-propan-2-ylcyclopentene-1-thiol
SMILESCC(C)C1=C(S)C(C)CC1
InChIInChI=1S/C9H16S/c1-6(2)8-5-4-7(3)9(8)10/h6-7,10H,4-5H2,1-3H3
InChIKeyKBAGFPXLZLOZRS-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.26
Rot. Bonds1

About 5-methyl-2-propan-2-ylcyclopentene-1-thiol

5-methyl-2-propan-2-ylcyclopentene-1-thiol (PubChem CID 45095992) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylcyclopentene-1-thiol.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylcyclopentene-1-thiol
PubChem CID45095992
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name5-methyl-2-propan-2-ylcyclopentene-1-thiol
SMILESCC(C)C1=C(S)C(C)CC1
InChIInChI=1S/C9H16S/c1-6(2)8-5-4-7(3)9(8)10/h6-7,10H,4-5H2,1-3H3
InChIKeyKBAGFPXLZLOZRS-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-methyl-2-propan-2-ylcyclopentene-1-thiol 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 5-methyl-2-propan-2-ylcyclopentene-1-thiol?
The IUPAC name of 5-methyl-2-propan-2-ylcyclopentene-1-thiol (CID 45095992) is 5-methyl-2-propan-2-ylcyclopentene-1-thiol.
What is the SMILES notation for 5-methyl-2-propan-2-ylcyclopentene-1-thiol?
The canonical SMILES for 5-methyl-2-propan-2-ylcyclopentene-1-thiol is CC(C)C1=C(S)C(C)CC1.
What is the InChIKey of 5-methyl-2-propan-2-ylcyclopentene-1-thiol?
The InChIKey is KBAGFPXLZLOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-6(2)8-5-4-7(3)9(8)10/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 5-methyl-2-propan-2-ylcyclopentene-1-thiol?
5-methyl-2-propan-2-ylcyclopentene-1-thiol has a molecular weight of 156.29 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylcyclopentene-1-thiol is sourced from PubChem (CID 45095992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).