2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one

C19H23NO5S2 — CID 86590611

IUPAC2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one
SMILESCON=C1CCS(=O)(=O)c2ccc(C(=O)C3C(=O)CCCC3SC)c(C)c21
InChIInChI=1S/C19H23NO5S2/c1-11-12(19(22)18-14(21)5-4-6-15(18)26-3)7-8-16-17(11)13(20-25-2)9-10-27(16,23)24/h7-8,15,18H,4-6,9-10H2,1-3H3
InChIKeyDQRYINGBRKKQKB-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.81
Rot. Bonds4

About 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one

2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one (PubChem CID 86590611) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one
PubChem CID86590611
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one
SMILESCON=C1CCS(=O)(=O)c2ccc(C(=O)C3C(=O)CCCC3SC)c(C)c21
InChIInChI=1S/C19H23NO5S2/c1-11-12(19(22)18-14(21)5-4-6-15(18)26-3)7-8-16-17(11)13(20-25-2)9-10-27(16,23)24/h7-8,15,18H,4-6,9-10H2,1-3H3
InChIKeyDQRYINGBRKKQKB-UHFFFAOYSA-N
XLogP2.81
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one?
The IUPAC name of 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one (CID 86590611) is 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one is CON=C1CCS(=O)(=O)c2ccc(C(=O)C3C(=O)CCCC3SC)c(C)c21.
What is the InChIKey of 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one?
The InChIKey is DQRYINGBRKKQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-11-12(19(22)18-14(21)5-4-6-15(18)26-3)7-8-16-17(11)13(20-25-2)9-10-27(16,23)24/h7-8,15,18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one?
2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one has a molecular weight of 409.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one is sourced from PubChem (CID 86590611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).