2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile

C17H22BrNS — CID 43293291

IUPAC2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNS/c1-17(2,3)13-5-4-12(11-19)16(10-13)20-15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3
InChIKeyWVQPSINEUQQTSZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.90
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile

2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile (PubChem CID 43293291) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile
PubChem CID43293291
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNS/c1-17(2,3)13-5-4-12(11-19)16(10-13)20-15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3
InChIKeyWVQPSINEUQQTSZ-UHFFFAOYSA-N
XLogP5.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile (CID 43293291) is 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(Sc2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile?
The InChIKey is WVQPSINEUQQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-17(2,3)13-5-4-12(11-19)16(10-13)20-15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile?
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile has a molecular weight of 352.34 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).