2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile

C13H23NOS — CID 43446091

IUPAC2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(SCCOC)C1
InChIInChI=1S/C13H23NOS/c1-3-4-11-5-6-12(10-14)13(9-11)16-8-7-15-2/h11-13H,3-9H2,1-2H3
InChIKeySDGRZNFHZKZYHA-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.47
Rot. Bonds6

About 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile

2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 43446091) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID43446091
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(SCCOC)C1
InChIInChI=1S/C13H23NOS/c1-3-4-11-5-6-12(10-14)13(9-11)16-8-7-15-2/h11-13H,3-9H2,1-2H3
InChIKeySDGRZNFHZKZYHA-UHFFFAOYSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.47
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 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile (CID 43446091) is 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(SCCOC)C1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is SDGRZNFHZKZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-4-11-5-6-12(10-14)13(9-11)16-8-7-15-2/h11-13H,3-9H2,1-2H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile?
2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 241.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43446091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).