2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione

C20H24O5S — CID 15869805

IUPAC2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C20H24O5S/c1-11-10-13(18(23)16-14(21)6-5-7-15(16)22)12(2)17-19(11)26(24,25)9-8-20(17,3)4/h10,16H,5-9H2,1-4H3
InChIKeyRDCWJSYOCUNOMA-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.88
Rot. Bonds2

About 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione

2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione (PubChem CID 15869805) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione
PubChem CID15869805
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C20H24O5S/c1-11-10-13(18(23)16-14(21)6-5-7-15(16)22)12(2)17-19(11)26(24,25)9-8-20(17,3)4/h10,16H,5-9H2,1-4H3
InChIKeyRDCWJSYOCUNOMA-UHFFFAOYSA-N
XLogP2.88
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione (CID 15869805) is 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione is Cc1cc(C(=O)C2C(=O)CCCC2=O)c(C)c2c1S(=O)(=O)CCC2(C)C.
What is the InChIKey of 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione?
The InChIKey is RDCWJSYOCUNOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-11-10-13(18(23)16-14(21)6-5-7-15(16)22)12(2)17-19(11)26(24,25)9-8-20(17,3)4/h10,16H,5-9H2,1-4H3.
What are the key properties of 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione?
2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione has a molecular weight of 376.47 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 15869805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).