2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione

C20H22O8S2 — CID 18432361

IUPAC2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione
SMILESCc1c(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C20H22O8S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(21)13-16(22)19(2,3)18(24)20(4,5)17(13)23/h6-7,13H,8-9H2,1-5H3
InChIKeyGOSBNAWHGIJAFT-UHFFFAOYSA-N
MW454.52 g/mol
LogP1.13
Rot. Bonds2

About 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione (PubChem CID 18432361) has the molecular formula C20H22O8S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione
PubChem CID18432361
Molecular FormulaC20H22O8S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Name2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione
SMILESCc1c(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C20H22O8S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(21)13-16(22)19(2,3)18(24)20(4,5)17(13)23/h6-7,13H,8-9H2,1-5H3
InChIKeyGOSBNAWHGIJAFT-UHFFFAOYSA-N
XLogP1.13
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione (CID 18432361) is 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione is Cc1c(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione?
The InChIKey is GOSBNAWHGIJAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(21)13-16(22)19(2,3)18(24)20(4,5)17(13)23/h6-7,13H,8-9H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione has a molecular weight of 454.52 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 18432361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).