2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile

C14H16BrNS — CID 43293286

IUPAC2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNS/c1-10-6-7-11(9-16)14(8-10)17-13-5-3-2-4-12(13)15/h2-5,10-11,14H,6-8H2,1H3
InChIKeyNKIPDQKCOPSUDX-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.87
Rot. Bonds2

About 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile

2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 43293286) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
PubChem CID43293286
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNS/c1-10-6-7-11(9-16)14(8-10)17-13-5-3-2-4-12(13)15/h2-5,10-11,14H,6-8H2,1H3
InChIKeyNKIPDQKCOPSUDX-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile (CID 43293286) is 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(Sc2ccccc2Br)C1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is NKIPDQKCOPSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-10-6-7-11(9-16)14(8-10)17-13-5-3-2-4-12(13)15/h2-5,10-11,14H,6-8H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 310.26 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).