1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile

C12H19NS — CID 66431560

IUPAC1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile
SMILESCC1CCC1(C#N)SC1CCCCC1
InChIInChI=1S/C12H19NS/c1-10-7-8-12(10,9-13)14-11-5-3-2-4-6-11/h10-11H,2-8H2,1H3
InChIKeyIEMOUCGNAYBBJD-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.74
Rot. Bonds2

About 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile

1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile (PubChem CID 66431560) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile
PubChem CID66431560
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile
SMILESCC1CCC1(C#N)SC1CCCCC1
InChIInChI=1S/C12H19NS/c1-10-7-8-12(10,9-13)14-11-5-3-2-4-6-11/h10-11H,2-8H2,1H3
InChIKeyIEMOUCGNAYBBJD-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexylsulfanylcyclohexane-1-carbonitrile
CID 65139562
2-methyl-1-propylsulfanylcyclobutane-1-carbonitrile
CID 66431351
(1-cyclopentylsulfanyl-2-methylcyclobutyl)methanamine
CID 66431153
1-cyclopentylsulfanyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 65141633
1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid
CID 79678876
2-methyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 43115025
1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile
CID 79678874
1-(cyclohexyldisulfanyl)-1,2-dimethylcyclohexane
CID 162354954
1-[cyclopentyl(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958094
1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79132636
(1-cyclohexylsulfanylcyclopentyl)methanamine
CID 65139467
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile (CID 66431560) is 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile is CC1CCC1(C#N)SC1CCCCC1.
What is the InChIKey of 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile?
The InChIKey is IEMOUCGNAYBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-7-8-12(10,9-13)14-11-5-3-2-4-6-11/h10-11H,2-8H2,1H3.
What are the key properties of 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile?
1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile has a molecular weight of 209.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-2-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66431560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).