1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile

C14H18BrNS — CID 65402873

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H18BrNS/c1-2-11-4-3-5-14(7-11,10-16)8-13-6-12(15)9-17-13/h6,9,11H,2-5,7-8H2,1H3
InChIKeyIBERIYXDOXPXJM-UHFFFAOYSA-N
MW312.28 g/mol
LogP5.16
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile

1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 65402873) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID65402873
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H18BrNS/c1-2-11-4-3-5-14(7-11,10-16)8-13-6-12(15)9-17-13/h6,9,11H,2-5,7-8H2,1H3
InChIKeyIBERIYXDOXPXJM-UHFFFAOYSA-N
XLogP5.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclopentan-1-amine
CID 64513419
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
CID 65403270
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 114349722
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413094
1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394122
3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile
CID 107057341
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile (CID 65402873) is 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is IBERIYXDOXPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c1-2-11-4-3-5-14(7-11,10-16)8-13-6-12(15)9-17-13/h6,9,11H,2-5,7-8H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 312.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65402873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).