4-(5-methylthiophen-2-yl)heptan-4-ol

C12H20OS — CID 114866164

IUPAC4-(5-methylthiophen-2-yl)heptan-4-ol
SMILESCCCC(O)(CCC)c1ccc(C)s1
InChIInChI=1S/C12H20OS/c1-4-8-12(13,9-5-2)11-7-6-10(3)14-11/h6-7,13H,4-5,8-9H2,1-3H3
InChIKeyAMKVEHKRMMGIOO-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.84
Rot. Bonds5

About 4-(5-methylthiophen-2-yl)heptan-4-ol

4-(5-methylthiophen-2-yl)heptan-4-ol (PubChem CID 114866164) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)heptan-4-ol.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)heptan-4-ol
PubChem CID114866164
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name4-(5-methylthiophen-2-yl)heptan-4-ol
SMILESCCCC(O)(CCC)c1ccc(C)s1
InChIInChI=1S/C12H20OS/c1-4-8-12(13,9-5-2)11-7-6-10(3)14-11/h6-7,13H,4-5,8-9H2,1-3H3
InChIKeyAMKVEHKRMMGIOO-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-methylthiophen-2-yl)heptan-4-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 4-(5-methylthiophen-2-yl)heptan-4-ol?
The IUPAC name of 4-(5-methylthiophen-2-yl)heptan-4-ol (CID 114866164) is 4-(5-methylthiophen-2-yl)heptan-4-ol.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)heptan-4-ol?
The canonical SMILES for 4-(5-methylthiophen-2-yl)heptan-4-ol is CCCC(O)(CCC)c1ccc(C)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)heptan-4-ol?
The InChIKey is AMKVEHKRMMGIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-4-8-12(13,9-5-2)11-7-6-10(3)14-11/h6-7,13H,4-5,8-9H2,1-3H3.
What are the key properties of 4-(5-methylthiophen-2-yl)heptan-4-ol?
4-(5-methylthiophen-2-yl)heptan-4-ol has a molecular weight of 212.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)heptan-4-ol is sourced from PubChem (CID 114866164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).