2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile

C18H25NOS — CID 64691075

IUPAC2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H25NOS/c1-4-5-15-8-9-16(12-19)18(11-15)21(20)17-10-13(2)6-7-14(17)3/h6-7,10,15-16,18H,4-5,8-9,11H2,1-3H3
InChIKeyOFQBZCSSXDWNBW-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.52
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile

2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile (PubChem CID 64691075) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
PubChem CID64691075
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H25NOS/c1-4-5-15-8-9-16(12-19)18(11-15)21(20)17-10-13(2)6-7-14(17)3/h6-7,10,15-16,18H,4-5,8-9,11H2,1-3H3
InChIKeyOFQBZCSSXDWNBW-UHFFFAOYSA-N
XLogP4.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64689837
2-(2-methoxyphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64690027
2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64691505
2-(2-chlorophenyl)sulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64690449
2-(3,4-dimethylphenoxy)-4-propylcyclohexane-1-carbonitrile
CID 43292305
2-(2,5-dimethylphenyl)sulfinyl-N-ethylcyclopentan-1-amine
CID 64658501
2-[methyl-[(4-methylphenyl)methyl]amino]-4-propylcyclohexane-1-carbonitrile
CID 43291824
2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64691937
2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine
CID 64659467
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
[2-(2,5-dimethylphenyl)sulfinylcyclohexyl]methanamine
CID 81328814
3-(2,5-dimethylphenyl)sulfinyl-N-propylcyclohexan-1-amine
CID 64716954

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile (CID 64691075) is 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(S(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The InChIKey is OFQBZCSSXDWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-4-5-15-8-9-16(12-19)18(11-15)21(20)17-10-13(2)6-7-14(17)3/h6-7,10,15-16,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile has a molecular weight of 303.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).