1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile

C13H14BrNS — CID 66144223

IUPAC1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1(Sc2ccccc2Br)CCCCC1
InChIInChI=1S/C13H14BrNS/c14-11-6-2-3-7-12(11)16-13(10-15)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2
InChIKeyGUWBXXBCJFUISU-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.77
Rot. Bonds2

About 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile

1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 66144223) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID66144223
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1(Sc2ccccc2Br)CCCCC1
InChIInChI=1S/C13H14BrNS/c14-11-6-2-3-7-12(11)16-13(10-15)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2
InChIKeyGUWBXXBCJFUISU-UHFFFAOYSA-N
XLogP4.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile (CID 66144223) is 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile is N#CC1(Sc2ccccc2Br)CCCCC1.
What is the InChIKey of 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is GUWBXXBCJFUISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c14-11-6-2-3-7-12(11)16-13(10-15)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 296.23 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).