2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene

C13H17ClS — CID 107383981

IUPAC2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
SMILESClC1C=C(CCc2cccs2)CCCC1
InChIInChI=1S/C13H17ClS/c14-12-5-2-1-4-11(10-12)7-8-13-6-3-9-15-13/h3,6,9-10,12H,1-2,4-5,7-8H2
InChIKeyIWDGLDCFAASPMQ-UHFFFAOYSA-N
MW240.80 g/mol
LogP4.79
Rot. Bonds3

About 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene

2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene (PubChem CID 107383981) has the molecular formula C13H17ClS and a molecular weight of 240.80 g/mol. Its IUPAC name is 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
PubChem CID107383981
Molecular FormulaC13H17ClS
Molecular Weight240.80 g/mol
Exact Mass240.07
IUPAC Name2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
SMILESClC1C=C(CCc2cccs2)CCCC1
InChIInChI=1S/C13H17ClS/c14-12-5-2-1-4-11(10-12)7-8-13-6-3-9-15-13/h3,6,9-10,12H,1-2,4-5,7-8H2
InChIKeyIWDGLDCFAASPMQ-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorocyclohepten-1-yl)methyl]thiophene
CID 107383817
2-[(3-chlorocyclohexen-1-yl)methyl]thiophene
CID 65177226
3-(2-thiophen-2-ylethyl)cyclohex-2-en-1-one
CID 65172195
2-[2-(3-chlorocycloheptyl)ethyl]thiophene
CID 64507957
2-(2-thiophen-2-ylethyl)cyclohexan-1-one
CID 63773659
2-chloro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 65025495
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-amine
CID 65171855
4-chloro-N-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 65023554
2-[2-(3-chlorocyclohexyl)ethyl]thiophene
CID 64515904
2-(4-cyclohexylbutyl)thiophene
CID 142713613
N-propyl-2-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 55237095
2-(cyclohexen-1-yl)-N-(2-thiophen-2-ylethyl)ethanamine
CID 63773625

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?
The IUPAC name of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene (CID 107383981) is 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene.
What is the SMILES notation for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?
The canonical SMILES for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene is ClC1C=C(CCc2cccs2)CCCC1.
What is the InChIKey of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?
The InChIKey is IWDGLDCFAASPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClS/c14-12-5-2-1-4-11(10-12)7-8-13-6-3-9-15-13/h3,6,9-10,12H,1-2,4-5,7-8H2.
What are the key properties of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?
2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene has a molecular weight of 240.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene is sourced from PubChem (CID 107383981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).