6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

C19H19ClO5S — CID 20737429

IUPAC6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(Cl)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C19H19ClO5S/c1-10-11(17(22)16-12(20)5-4-6-13(16)21)7-8-14-15(10)18(23)19(2,3)9-26(14,24)25/h7-8H,4-6,9H2,1-3H3
InChIKeyASQAUEMDLVYXSE-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.42
Rot. Bonds2

About 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (PubChem CID 20737429) has the molecular formula C19H19ClO5S and a molecular weight of 394.88 g/mol. Its IUPAC name is 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.

Molecular Properties

Compound Name6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
PubChem CID20737429
Molecular FormulaC19H19ClO5S
Molecular Weight394.88 g/mol
Exact Mass394.06
IUPAC Name6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(Cl)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C19H19ClO5S/c1-10-11(17(22)16-12(20)5-4-6-13(16)21)7-8-14-15(10)18(23)19(2,3)9-26(14,24)25/h7-8H,4-6,9H2,1-3H3
InChIKeyASQAUEMDLVYXSE-UHFFFAOYSA-N
XLogP3.42
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The IUPAC name of 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (CID 20737429) is 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.
What is the SMILES notation for 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The canonical SMILES for 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is Cc1c(C(=O)C2=C(Cl)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O.
What is the InChIKey of 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The InChIKey is ASQAUEMDLVYXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5S/c1-10-11(17(22)16-12(20)5-4-6-13(16)21)7-8-14-15(10)18(23)19(2,3)9-26(14,24)25/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one has a molecular weight of 394.88 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-oxocyclohexene-1-carbonyl)-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is sourced from PubChem (CID 20737429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).