1-cyclohexylsulfanylcyclohexane-1-carbonitrile

C13H21NS — CID 65139562

IUPAC1-cyclohexylsulfanylcyclohexane-1-carbonitrile
SMILESN#CC1(SC2CCCCC2)CCCCC1
InChIInChI=1S/C13H21NS/c14-11-13(9-5-2-6-10-13)15-12-7-3-1-4-8-12/h12H,1-10H2
InChIKeyCVZGEDDIFKPKQY-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.28
Rot. Bonds2

About 1-cyclohexylsulfanylcyclohexane-1-carbonitrile

1-cyclohexylsulfanylcyclohexane-1-carbonitrile (PubChem CID 65139562) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-cyclohexylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-cyclohexylsulfanylcyclohexane-1-carbonitrile
PubChem CID65139562
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-cyclohexylsulfanylcyclohexane-1-carbonitrile
SMILESN#CC1(SC2CCCCC2)CCCCC1
InChIInChI=1S/C13H21NS/c14-11-13(9-5-2-6-10-13)15-12-7-3-1-4-8-12/h12H,1-10H2
InChIKeyCVZGEDDIFKPKQY-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 1-cyclohexylsulfanylcyclohexane-1-carbonitrile (CID 65139562) is 1-cyclohexylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-cyclohexylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-cyclohexylsulfanylcyclohexane-1-carbonitrile is N#CC1(SC2CCCCC2)CCCCC1.
What is the InChIKey of 1-cyclohexylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is CVZGEDDIFKPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c14-11-13(9-5-2-6-10-13)15-12-7-3-1-4-8-12/h12H,1-10H2.
What are the key properties of 1-cyclohexylsulfanylcyclohexane-1-carbonitrile?
1-cyclohexylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 223.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65139562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).