1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile

C16H22BrNS — CID 65400226

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H22BrNS/c1-15(2,3)12-6-8-16(11-18,9-7-12)10-13-4-5-14(17)19-13/h4-5,12H,6-10H2,1-3H3
InChIKeySCXYBEIIYKVSCJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP5.80
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile

1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile (PubChem CID 65400226) has the molecular formula C16H22BrNS and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
PubChem CID65400226
Molecular FormulaC16H22BrNS
Molecular Weight340.33 g/mol
Exact Mass339.07
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H22BrNS/c1-15(2,3)12-6-8-16(11-18,9-7-12)10-13-4-5-14(17)19-13/h4-5,12H,6-10H2,1-3H3
InChIKeySCXYBEIIYKVSCJ-UHFFFAOYSA-N
XLogP5.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile (CID 65400226) is 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The InChIKey is SCXYBEIIYKVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNS/c1-15(2,3)12-6-8-16(11-18,9-7-12)10-13-4-5-14(17)19-13/h4-5,12H,6-10H2,1-3H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile has a molecular weight of 340.33 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65400226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).