2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one

C16H15ClO6S2 — CID 20737358

IUPAC2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
SMILESCS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C16H15ClO6S2/c1-24(20,21)13-4-2-3-11(18)14(13)16(19)10-5-6-12-9(15(10)17)7-8-25(12,22)23/h5-6H,2-4,7-8H2,1H3
InChIKeyUWRUCUSIOICGAW-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.90
Rot. Bonds3

About 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one (PubChem CID 20737358) has the molecular formula C16H15ClO6S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
PubChem CID20737358
Molecular FormulaC16H15ClO6S2
Molecular Weight402.88 g/mol
Exact Mass402.00
IUPAC Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
SMILESCS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C16H15ClO6S2/c1-24(20,21)13-4-2-3-11(18)14(13)16(19)10-5-6-12-9(15(10)17)7-8-25(12,22)23/h5-6H,2-4,7-8H2,1H3
InChIKeyUWRUCUSIOICGAW-UHFFFAOYSA-N
XLogP1.90
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
CID 139896620
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737411
3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737369
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
CID 20737335
3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 160734092
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
CID 23511271
2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
CID 139896618
6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
CID 20737427
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one
CID 23511319
3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
CID 175967644

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one (CID 20737358) is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one is CS(=O)(=O)C1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one?
The InChIKey is UWRUCUSIOICGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6S2/c1-24(20,21)13-4-2-3-11(18)14(13)16(19)10-5-6-12-9(15(10)17)7-8-25(12,22)23/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one?
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one has a molecular weight of 402.88 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one is sourced from PubChem (CID 20737358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).