4-cyclohexylsulfanylbenzonitrile

C13H15NS — CID 58495647

IUPAC4-cyclohexylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C13H15NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2
InChIKeyDBRDMIJGGTUCPG-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.98
Rot. Bonds2

About 4-cyclohexylsulfanylbenzonitrile

4-cyclohexylsulfanylbenzonitrile (PubChem CID 58495647) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-cyclohexylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-cyclohexylsulfanylbenzonitrile
PubChem CID58495647
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name4-cyclohexylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C13H15NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2
InChIKeyDBRDMIJGGTUCPG-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanylbenzonitrile?
The IUPAC name of 4-cyclohexylsulfanylbenzonitrile (CID 58495647) is 4-cyclohexylsulfanylbenzonitrile.
What is the SMILES notation for 4-cyclohexylsulfanylbenzonitrile?
The canonical SMILES for 4-cyclohexylsulfanylbenzonitrile is N#Cc1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexylsulfanylbenzonitrile?
The InChIKey is DBRDMIJGGTUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2.
What are the key properties of 4-cyclohexylsulfanylbenzonitrile?
4-cyclohexylsulfanylbenzonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanylbenzonitrile is sourced from PubChem (CID 58495647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).