2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone

C20H24O3S2 — CID 158211532

IUPAC2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone
SMILESCc1ccc(CS(=O)(=O)CC(=O)C2(c3ccsc3)CCCCC2)cc1
InChIInChI=1S/C20H24O3S2/c1-16-5-7-17(8-6-16)14-25(22,23)15-19(21)20(10-3-2-4-11-20)18-9-12-24-13-18/h5-9,12-13H,2-4,10-11,14-15H2,1H3
InChIKeyZLFOFULXBQGRTI-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.44
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone

2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone (PubChem CID 158211532) has the molecular formula C20H24O3S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone
PubChem CID158211532
Molecular FormulaC20H24O3S2
Molecular Weight376.54 g/mol
Exact Mass376.12
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone
SMILESCc1ccc(CS(=O)(=O)CC(=O)C2(c3ccsc3)CCCCC2)cc1
InChIInChI=1S/C20H24O3S2/c1-16-5-7-17(8-6-16)14-25(22,23)15-19(21)20(10-3-2-4-11-20)18-9-12-24-13-18/h5-9,12-13H,2-4,10-11,14-15H2,1H3
InChIKeyZLFOFULXBQGRTI-UHFFFAOYSA-N
XLogP4.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-thiophen-3-ylcyclopentane-1-carbonyl chloride
CID 45081256
1-thiophen-3-ylcyclooctan-1-ol
CID 66987938
(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride
CID 23295047
N-[(4-methylphenyl)methylsulfonyl]-1-phenylcyclobutane-1-carboxamide
CID 130327235
2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
CID 82182371
2-(methylamino)-1-[1-(4-methylphenyl)cyclopentyl]ethanone
CID 59019872
3-(1-thiophen-3-ylcyclohexyl)thiophene
CID 142418465
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
(1-methylpiperidin-4-yl) 1-thiophen-3-ylcyclopentane-1-carboxylate
CID 54351072
2-[methoxy(methyl)phosphoryl]oxy-1-[1-(4-methylphenyl)cyclopentyl]ethanone
CID 91469396
(4-methylphenyl)methylsulfonylmethylphosphonic acid
CID 141044497
4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid
CID 71120238

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone (CID 158211532) is 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone is Cc1ccc(CS(=O)(=O)CC(=O)C2(c3ccsc3)CCCCC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone?
The InChIKey is ZLFOFULXBQGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S2/c1-16-5-7-17(8-6-16)14-25(22,23)15-19(21)20(10-3-2-4-11-20)18-9-12-24-13-18/h5-9,12-13H,2-4,10-11,14-15H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone?
2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone has a molecular weight of 376.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-1-(1-thiophen-3-ylcyclohexyl)ethanone is sourced from PubChem (CID 158211532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).