2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile

C14H17NOS — CID 43293041

IUPAC2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCOc1cccc(SC2CCCCC2C#N)c1
InChIInChI=1S/C14H17NOS/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h4,6-7,9,11,14H,2-3,5,8H2,1H3
InChIKeyVZCATUKUQATHAR-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.87
Rot. Bonds3

About 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile

2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 43293041) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID43293041
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCOc1cccc(SC2CCCCC2C#N)c1
InChIInChI=1S/C14H17NOS/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h4,6-7,9,11,14H,2-3,5,8H2,1H3
InChIKeyVZCATUKUQATHAR-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64619129
2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile
CID 43293143
2-(2-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
CID 61296540
2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
CID 43589877
N-(2-methoxyethyl)-2-[(1R,2R)-2-(3-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetamide
CID 54274321
2-[4-(3-methoxyphenyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43291800
(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
CID 102024528
[4-ethyl-2-(3-methoxyphenyl)sulfanylcyclohexyl]methanamine
CID 43530342
2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile
CID 43293235
2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile
CID 43293186
2-thiophen-2-ylsulfanylcyclopentane-1-carbonitrile
CID 43293236
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile (CID 43293041) is 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile is COc1cccc(SC2CCCCC2C#N)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is VZCATUKUQATHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h4,6-7,9,11,14H,2-3,5,8H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile?
2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).