3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

C19H24O6S — CID 142649897

IUPAC3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCOCCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C19H24O6S/c1-12-13-8-11-26(22,23)17(13)7-6-14(12)19(21)18-15(20)4-3-5-16(18)25-10-9-24-2/h6-7,16,18H,3-5,8-11H2,1-2H3
InChIKeyWCKMWMXXOGGPRA-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.91
Rot. Bonds6

About 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (PubChem CID 142649897) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
PubChem CID142649897
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCOCCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C19H24O6S/c1-12-13-8-11-26(22,23)17(13)7-6-14(12)19(21)18-15(20)4-3-5-16(18)25-10-9-24-2/h6-7,16,18H,3-5,8-11H2,1-2H3
InChIKeyWCKMWMXXOGGPRA-UHFFFAOYSA-N
XLogP1.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (CID 142649897) is 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is COCCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O.
What is the InChIKey of 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The InChIKey is WCKMWMXXOGGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6S/c1-12-13-8-11-26(22,23)17(13)7-6-14(12)19(21)18-15(20)4-3-5-16(18)25-10-9-24-2/h6-7,16,18H,3-5,8-11H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one has a molecular weight of 380.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 142649897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).