3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol

C12H20OS — CID 164652643

IUPAC3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)CC1CC=CC1
InChIInChI=1S/C12H20OS/c1-10-12(13,7-4-8-14-10)9-11-5-2-3-6-11/h2-3,10-11,13H,4-9H2,1H3
InChIKeyVAHSLTKYUNNRNO-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.99
Rot. Bonds2

About 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol

3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol (PubChem CID 164652643) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol
PubChem CID164652643
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)CC1CC=CC1
InChIInChI=1S/C12H20OS/c1-10-12(13,7-4-8-14-10)9-11-5-2-3-6-11/h2-3,10-11,13H,4-9H2,1H3
InChIKeyVAHSLTKYUNNRNO-UHFFFAOYSA-N
XLogP2.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol 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 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol?
The IUPAC name of 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol (CID 164652643) is 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol is CC1SCCCC1(O)CC1CC=CC1.
What is the InChIKey of 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol?
The InChIKey is VAHSLTKYUNNRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-10-12(13,7-4-8-14-10)9-11-5-2-3-6-11/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol?
3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol has a molecular weight of 212.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopent-3-en-1-ylmethyl)-2-methylthian-3-ol is sourced from PubChem (CID 164652643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).