2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C20H26O3S2 — CID 58143898

IUPAC2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3sccc3c2)CC1
InChIInChI=1S/C20H26O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)12-16-5-8-20-18(11-16)9-10-24-20/h5,8-11,14-15,17H,3-4,6-7,12-13H2,1-2H3
InChIKeyZPDJGPHYZHLUPM-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.64
Rot. Bonds6

About 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58143898) has the molecular formula C20H26O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58143898
Molecular FormulaC20H26O3S2
Molecular Weight378.56 g/mol
Exact Mass378.13
IUPAC Name2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3sccc3c2)CC1
InChIInChI=1S/C20H26O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)12-16-5-8-20-18(11-16)9-10-24-20/h5,8-11,14-15,17H,3-4,6-7,12-13H2,1-2H3
InChIKeyZPDJGPHYZHLUPM-UHFFFAOYSA-N
XLogP4.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
CID 58145116
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
2-(3,4-dichlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64773768
3-naphthalen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]propan-1-one
CID 58145597

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58143898) is 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3sccc3c2)CC1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is ZPDJGPHYZHLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)12-16-5-8-20-18(11-16)9-10-24-20/h5,8-11,14-15,17H,3-4,6-7,12-13H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 378.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).