1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene

C23H38O2S — CID 159436569

IUPAC1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
SMILESCC(C)(C)c1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H38O2S/c1-22(2,3)21-15-13-19(14-16-21)8-7-18-9-11-20(12-10-18)17-26(24,25)23(4,5)6/h13-16,18,20H,7-12,17H2,1-6H3
InChIKeyBFGLNZSXWCWYJL-UHFFFAOYSA-N
MW378.62 g/mol
LogP5.94
Rot. Bonds5

About 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene

1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene (PubChem CID 159436569) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
PubChem CID159436569
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
SMILESCC(C)(C)c1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H38O2S/c1-22(2,3)21-15-13-19(14-16-21)8-7-18-9-11-20(12-10-18)17-26(24,25)23(4,5)6/h13-16,18,20H,7-12,17H2,1-6H3
InChIKeyBFGLNZSXWCWYJL-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
CID 59545292
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
CID 158591011
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene (CID 159436569) is 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene is CC(C)(C)c1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene?
The InChIKey is BFGLNZSXWCWYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-22(2,3)21-15-13-19(14-16-21)8-7-18-9-11-20(12-10-18)17-26(24,25)23(4,5)6/h13-16,18,20H,7-12,17H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene?
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene has a molecular weight of 378.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 159436569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).