4-(hexan-3-ylsulfonylmethyl)benzonitrile

C14H19NO2S — CID 122145488

IUPAC4-(hexan-3-ylsulfonylmethyl)benzonitrile
SMILESCCCC(CC)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO2S/c1-3-5-14(4-2)18(16,17)11-13-8-6-12(10-15)7-9-13/h6-9,14H,3-5,11H2,1-2H3
InChIKeyGDROEAPJAOJXHQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.05
Rot. Bonds6

About 4-(hexan-3-ylsulfonylmethyl)benzonitrile

4-(hexan-3-ylsulfonylmethyl)benzonitrile (PubChem CID 122145488) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(hexan-3-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(hexan-3-ylsulfonylmethyl)benzonitrile
PubChem CID122145488
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(hexan-3-ylsulfonylmethyl)benzonitrile
SMILESCCCC(CC)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO2S/c1-3-5-14(4-2)18(16,17)11-13-8-6-12(10-15)7-9-13/h6-9,14H,3-5,11H2,1-2H3
InChIKeyGDROEAPJAOJXHQ-UHFFFAOYSA-N
XLogP3.05
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-sulfanylethylsulfonylmethyl)benzonitrile
CID 167244875
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953
N-(1-aminohexan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 80697698
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343
1-(4-cyanophenyl)-N-prop-2-enyl-N-propylmethanesulfonamide
CID 107857451
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038

Frequently Asked Questions

What is the IUPAC name of 4-(hexan-3-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 4-(hexan-3-ylsulfonylmethyl)benzonitrile (CID 122145488) is 4-(hexan-3-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 4-(hexan-3-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 4-(hexan-3-ylsulfonylmethyl)benzonitrile is CCCC(CC)S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(hexan-3-ylsulfonylmethyl)benzonitrile?
The InChIKey is GDROEAPJAOJXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-5-14(4-2)18(16,17)11-13-8-6-12(10-15)7-9-13/h6-9,14H,3-5,11H2,1-2H3.
What are the key properties of 4-(hexan-3-ylsulfonylmethyl)benzonitrile?
4-(hexan-3-ylsulfonylmethyl)benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexan-3-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 122145488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).