3-chloro-4-cyclohexylsulfanylbenzonitrile

C13H14ClNS — CID 63538450

IUPAC3-chloro-4-cyclohexylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H14ClNS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2
InChIKeyXSWPRNVOURGJBN-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.64
Rot. Bonds2

About 3-chloro-4-cyclohexylsulfanylbenzonitrile

3-chloro-4-cyclohexylsulfanylbenzonitrile (PubChem CID 63538450) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 3-chloro-4-cyclohexylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-cyclohexylsulfanylbenzonitrile
PubChem CID63538450
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name3-chloro-4-cyclohexylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H14ClNS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2
InChIKeyXSWPRNVOURGJBN-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-cyclohexylsulfanylbenzaldehyde
CID 81159217
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanol
CID 63835939
(2-chlorophenyl)sulfanylcyclooctane
CID 122214849
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491
4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 163700904
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(cyclohexylsulfinylmethyl)benzonitrile
CID 102670554
1-(3-chloro-4-cyclopentylsulfanylphenyl)-N-ethylethanamine
CID 63532172

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclohexylsulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-cyclohexylsulfanylbenzonitrile (CID 63538450) is 3-chloro-4-cyclohexylsulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-cyclohexylsulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-cyclohexylsulfanylbenzonitrile is N#Cc1ccc(SC2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyclohexylsulfanylbenzonitrile?
The InChIKey is XSWPRNVOURGJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2.
What are the key properties of 3-chloro-4-cyclohexylsulfanylbenzonitrile?
3-chloro-4-cyclohexylsulfanylbenzonitrile has a molecular weight of 251.78 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclohexylsulfanylbenzonitrile is sourced from PubChem (CID 63538450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).