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

C15H12BrClO4S — CID 20737411

IUPAC3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
SMILESO=C1CCCC(Br)=C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C15H12BrClO4S/c16-10-2-1-3-11(18)13(10)15(19)9-4-5-12-8(14(9)17)6-7-22(12,20)21/h4-5H,1-3,6-7H2
InChIKeyKYYHVCAGISLKFS-UHFFFAOYSA-N
MW403.68 g/mol
LogP3.25
Rot. Bonds2

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

3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (PubChem CID 20737411) has the molecular formula C15H12BrClO4S and a molecular weight of 403.68 g/mol. Its IUPAC name is 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
PubChem CID20737411
Molecular FormulaC15H12BrClO4S
Molecular Weight403.68 g/mol
Exact Mass401.93
IUPAC Name3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
SMILESO=C1CCCC(Br)=C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C15H12BrClO4S/c16-10-2-1-3-11(18)13(10)15(19)9-4-5-12-8(14(9)17)6-7-22(12,20)21/h4-5H,1-3,6-7H2
InChIKeyKYYHVCAGISLKFS-UHFFFAOYSA-N
XLogP3.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
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-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
CID 139896620
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-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
CID 23511297
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-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
CID 23511271
6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
CID 20737427
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
CID 142271784

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The IUPAC name of 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (CID 20737411) is 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is O=C1CCCC(Br)=C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O.
What is the InChIKey of 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The InChIKey is KYYHVCAGISLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO4S/c16-10-2-1-3-11(18)13(10)15(19)9-4-5-12-8(14(9)17)6-7-22(12,20)21/h4-5H,1-3,6-7H2.
What are the key properties of 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one has a molecular weight of 403.68 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is sourced from PubChem (CID 20737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).