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

CID 19754807
CID 19754807
CID 58338908
CID 58338908
CID 58338918
CID 58338918
CID 91051548
CID 91051548
CID 134958599
CID 134958599
CID 137554906
CID 137554906
CID 117048820
CID 117048820
CID 117048825
CID 117048825
CID 117048827
CID 117048827
CID 117048829
CID 117048829
CID 17933695
CID 17933695
CID 17933696
CID 17933696

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).