3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile

C24H35NO3S — CID 58145655

IUPAC3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)CCCCCc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H35NO3S/c1-24(2,3)29(27,28)18-20-12-14-22(15-13-20)23(26)11-6-4-5-8-19-9-7-10-21(16-19)17-25/h7,9-10,16,20,22H,4-6,8,11-15,18H2,1-3H3
InChIKeyZKUZLRHANPUOJO-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.25
Rot. Bonds9

About 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile

3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile (PubChem CID 58145655) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile
PubChem CID58145655
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)CCCCCc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H35NO3S/c1-24(2,3)29(27,28)18-20-12-14-22(15-13-20)23(26)11-6-4-5-8-19-9-7-10-21(16-19)17-25/h7,9-10,16,20,22H,4-6,8,11-15,18H2,1-3H3
InChIKeyZKUZLRHANPUOJO-UHFFFAOYSA-N
XLogP5.25
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.25
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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Related Compounds

3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
CID 58144939
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111
3-but-3-ynylbenzonitrile
CID 54192305

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile?
The IUPAC name of 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile (CID 58145655) is 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile.
What is the SMILES notation for 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile?
The canonical SMILES for 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)CCCCCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile?
The InChIKey is ZKUZLRHANPUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-24(2,3)29(27,28)18-20-12-14-22(15-13-20)23(26)11-6-4-5-8-19-9-7-10-21(16-19)17-25/h7,9-10,16,20,22H,4-6,8,11-15,18H2,1-3H3.
What are the key properties of 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile?
3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile has a molecular weight of 417.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile is sourced from PubChem (CID 58145655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).