4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol

C13H20OS — CID 65099568

IUPAC4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyNTNXPDHZTTWCQB-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.93
Rot. Bonds1

About 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol

4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol (PubChem CID 65099568) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
PubChem CID65099568
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyNTNXPDHZTTWCQB-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-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 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The IUPAC name of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol (CID 65099568) is 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol.
What is the SMILES notation for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The canonical SMILES for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol is CC1(C)CCCC(O)(c2ccsc2)CC1.
What is the InChIKey of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The InChIKey is NTNXPDHZTTWCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol is sourced from PubChem (CID 65099568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).