6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene

C21H30O2S2 — CID 59546154

IUPAC6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3ccsc3c2)CC1
InChIInChI=1S/C21H30O2S2/c1-21(2,3)25(22,23)15-18-8-5-16(6-9-18)4-7-17-10-11-19-12-13-24-20(19)14-17/h10-14,16,18H,4-9,15H2,1-3H3
InChIKeyCDWFXRYBKRVVSO-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.85
Rot. Bonds5

About 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene

6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene (PubChem CID 59546154) has the molecular formula C21H30O2S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene.

Molecular Properties

Compound Name6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
PubChem CID59546154
Molecular FormulaC21H30O2S2
Molecular Weight378.60 g/mol
Exact Mass378.17
IUPAC Name6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3ccsc3c2)CC1
InChIInChI=1S/C21H30O2S2/c1-21(2,3)25(22,23)15-18-8-5-16(6-9-18)4-7-17-10-11-19-12-13-24-20(19)14-17/h10-14,16,18H,4-9,15H2,1-3H3
InChIKeyCDWFXRYBKRVVSO-UHFFFAOYSA-N
XLogP5.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene with MolForge

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Related Compounds

2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
CID 59545292
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
CID 158591011
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
CID 160960085
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
[4-(1-benzothiophen-6-yl)-2-methylbutan-2-yl] carbamate
CID 151477380
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene?
The IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene (CID 59546154) is 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene.
What is the SMILES notation for 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene?
The canonical SMILES for 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene is CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3ccsc3c2)CC1.
What is the InChIKey of 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene?
The InChIKey is CDWFXRYBKRVVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S2/c1-21(2,3)25(22,23)15-18-8-5-16(6-9-18)4-7-17-10-11-19-12-13-24-20(19)14-17/h10-14,16,18H,4-9,15H2,1-3H3.
What are the key properties of 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene?
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene has a molecular weight of 378.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene is sourced from PubChem (CID 59546154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).