4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile

C13H23NO3S — CID 64690003

IUPAC4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)CCCOC)C1
InChIInChI=1S/C13H23NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-9H2,1-2H3
InChIKeyHIHFZEQZAWQACX-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.16
Rot. Bonds6

About 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile

4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile (PubChem CID 64690003) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile
PubChem CID64690003
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)CCCOC)C1
InChIInChI=1S/C13H23NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-9H2,1-2H3
InChIKeyHIHFZEQZAWQACX-UHFFFAOYSA-N
XLogP2.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile (CID 64690003) is 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)(=O)CCCOC)C1.
What is the InChIKey of 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile?
The InChIKey is HIHFZEQZAWQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile?
4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64690003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).