1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one

C13H14O3S2 — CID 114965164

IUPAC1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H14O3S2/c1-18(15,16)8-4-6-11(14)13-9-10-5-2-3-7-12(10)17-13/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyCIDZXPLPZJFOPM-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one

1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114965164) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID114965164
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H14O3S2/c1-18(15,16)8-4-6-11(14)13-9-10-5-2-3-7-12(10)17-13/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyCIDZXPLPZJFOPM-UHFFFAOYSA-N
XLogP2.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
CID 114910183
1-(1-benzothiophen-2-yl)-3-[benzyl(propan-2-yl)amino]propan-1-one
CID 46232151
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide
CID 12014330
[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
CID 158433044

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one (CID 114965164) is 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is CIDZXPLPZJFOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-18(15,16)8-4-6-11(14)13-9-10-5-2-3-7-12(10)17-13/h2-3,5,7,9H,4,6,8H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one?
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 282.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).