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

C15H20BrNS — CID 65423507

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(Cc2sccc2Br)CC1
InChIInChI=1S/C15H20BrNS/c1-11(2)12-3-6-15(10-17,7-4-12)9-14-13(16)5-8-18-14/h5,8,11-12H,3-4,6-7,9H2,1-2H3
InChIKeyJICPBOSXKZINNS-UHFFFAOYSA-N
MW326.30 g/mol
LogP5.41
Rot. Bonds3

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

1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 65423507) has the molecular formula C15H20BrNS and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID65423507
Molecular FormulaC15H20BrNS
Molecular Weight326.30 g/mol
Exact Mass325.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(Cc2sccc2Br)CC1
InChIInChI=1S/C15H20BrNS/c1-11(2)12-3-6-15(10-17,7-4-12)9-14-13(16)5-8-18-14/h5,8,11-12H,3-4,6-7,9H2,1-2H3
InChIKeyJICPBOSXKZINNS-UHFFFAOYSA-N
XLogP5.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 65423507) is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(Cc2sccc2Br)CC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is JICPBOSXKZINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNS/c1-11(2)12-3-6-15(10-17,7-4-12)9-14-13(16)5-8-18-14/h5,8,11-12H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65423507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).