2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione

C18H18ClNO6S2 — CID 72642182

IUPAC2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
SMILESCON=CCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1(=O)=O
InChIInChI=1S/C18H18ClNO6S2/c1-26-20-7-8-27-15-9-11-14(28(15,24)25)6-5-10(17(11)19)18(23)16-12(21)3-2-4-13(16)22/h5-7,15-16H,2-4,8-9H2,1H3
InChIKeyBGNXMCCNFNNIKS-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione

2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione (PubChem CID 72642182) has the molecular formula C18H18ClNO6S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
PubChem CID72642182
Molecular FormulaC18H18ClNO6S2
Molecular Weight443.93 g/mol
Exact Mass443.03
IUPAC Name2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
SMILESCON=CCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1(=O)=O
InChIInChI=1S/C18H18ClNO6S2/c1-26-20-7-8-27-15-9-11-14(28(15,24)25)6-5-10(17(11)19)18(23)16-12(21)3-2-4-13(16)22/h5-7,15-16H,2-4,8-9H2,1H3
InChIKeyBGNXMCCNFNNIKS-UHFFFAOYSA-N
XLogP2.48
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one
CID 23511319
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
CID 91156665
2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 22572653
3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
CID 23511271
[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
CID 174523869
2-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)cyclohexane-1,3-dione
CID 18791050
2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
CID 12009885
2-(2-methylbenzoyl)cyclohexane-1,3-dione
CID 14301714

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione (CID 72642182) is 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione is CON=CCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1(=O)=O.
What is the InChIKey of 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
The InChIKey is BGNXMCCNFNNIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S2/c1-26-20-7-8-27-15-9-11-14(28(15,24)25)6-5-10(17(11)19)18(23)16-12(21)3-2-4-13(16)22/h5-7,15-16H,2-4,8-9H2,1H3.
What are the key properties of 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione?
2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione has a molecular weight of 443.93 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 72642182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).