1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile

C13H16ClNS — CID 65413094

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNS/c1-2-10-5-6-13(7-10,9-15)8-11-3-4-12(14)16-11/h3-4,10H,2,5-8H2,1H3
InChIKeyKHMVBFGPPXICDW-UHFFFAOYSA-N
MW253.80 g/mol
LogP4.66
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile

1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 65413094) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID65413094
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNS/c1-2-10-5-6-13(7-10,9-15)8-11-3-4-12(14)16-11/h3-4,10H,2,5-8H2,1H3
InChIKeyKHMVBFGPPXICDW-UHFFFAOYSA-N
XLogP4.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile 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

1-[(5-ethylthiophen-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 65400247
1-(chloromethyl)-3-ethylcyclopentane-1-carbonitrile
CID 130559183
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413296
1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393899
1-[(5-chlorothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 65147671
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65400226

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile (CID 65413094) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(Cc2ccc(Cl)s2)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is KHMVBFGPPXICDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS/c1-2-10-5-6-13(7-10,9-15)8-11-3-4-12(14)16-11/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 253.80 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65413094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).