1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene

C16H24O2S — CID 59545292

IUPAC1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCC2CC2)cc1
InChIInChI=1S/C16H24O2S/c1-16(2,3)19(17,18)12-15-10-8-14(9-11-15)7-6-13-4-5-13/h8-11,13H,4-7,12H2,1-3H3
InChIKeyWGNVTZMNCJYWJQ-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.74
Rot. Bonds5

About 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene

1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene (PubChem CID 59545292) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene.

Molecular Properties

Compound Name1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
PubChem CID59545292
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCC2CC2)cc1
InChIInChI=1S/C16H24O2S/c1-16(2,3)19(17,18)12-15-10-8-14(9-11-15)7-6-13-4-5-13/h8-11,13H,4-7,12H2,1-3H3
InChIKeyWGNVTZMNCJYWJQ-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
CID 158591011
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
CID 159770469
4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
CID 157187047
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-1,7-dimethyl-2,3-dihydro-1H-indene
CID 158116579
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
[4-(tert-butylsulfonylmethyl)phenyl]boronic acid
CID 165352341
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
1-[bis[4-(2-cyclopropylethyl)phenyl]methyl]-4-(2-cyclopropylethyl)benzene
CID 156895542
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene?
The IUPAC name of 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene (CID 59545292) is 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene.
What is the SMILES notation for 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene?
The canonical SMILES for 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene is CC(C)(C)S(=O)(=O)Cc1ccc(CCC2CC2)cc1.
What is the InChIKey of 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene?
The InChIKey is WGNVTZMNCJYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-16(2,3)19(17,18)12-15-10-8-14(9-11-15)7-6-13-4-5-13/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene?
1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene has a molecular weight of 280.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene is sourced from PubChem (CID 59545292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).