4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile

C12H21NOS — CID 43446086

IUPAC4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(SCCOC)C1
InChIInChI=1S/C12H21NOS/c1-3-10-4-5-11(9-13)12(8-10)15-7-6-14-2/h10-12H,3-8H2,1-2H3
InChIKeyWVNZQCYKKMYOFP-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.08
Rot. Bonds5

About 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile

4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 43446086) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID43446086
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(SCCOC)C1
InChIInChI=1S/C12H21NOS/c1-3-10-4-5-11(9-13)12(8-10)15-7-6-14-2/h10-12H,3-8H2,1-2H3
InChIKeyWVNZQCYKKMYOFP-UHFFFAOYSA-N
XLogP3.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile (CID 43446086) is 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)C(SCCOC)C1.
What is the InChIKey of 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is WVNZQCYKKMYOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-10-4-5-11(9-13)12(8-10)15-7-6-14-2/h10-12H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 227.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).