5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione

C20H21ClO7S2 — CID 18432369

IUPAC5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione
SMILESCc1c(C(=O)C2=C(Cl)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C20H21ClO7S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(22)13-16(21)19(2,3)18(24)20(4,5)17(13)23/h6-7H,8-9H2,1-5H3
InChIKeyUCQBTXOZZISZFX-UHFFFAOYSA-N
MW472.97 g/mol
LogP2.44
Rot. Bonds2

About 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione

5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione (PubChem CID 18432369) has the molecular formula C20H21ClO7S2 and a molecular weight of 472.97 g/mol. Its IUPAC name is 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione
PubChem CID18432369
Molecular FormulaC20H21ClO7S2
Molecular Weight472.97 g/mol
Exact Mass472.04
IUPAC Name5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione
SMILESCc1c(C(=O)C2=C(Cl)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C20H21ClO7S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(22)13-16(21)19(2,3)18(24)20(4,5)17(13)23/h6-7H,8-9H2,1-5H3
InChIKeyUCQBTXOZZISZFX-UHFFFAOYSA-N
XLogP2.44
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione (CID 18432369) is 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione is Cc1c(C(=O)C2=C(Cl)C(C)(C)C(=O)C(C)(C)C2=O)ccc2c1S(=O)(=O)CCS2(=O)=O.
What is the InChIKey of 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione?
The InChIKey is UCQBTXOZZISZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO7S2/c1-10-11(6-7-12-15(10)30(27,28)9-8-29(12,25)26)14(22)13-16(21)19(2,3)18(24)20(4,5)17(13)23/h6-7H,8-9H2,1-5H3.
What are the key properties of 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione?
5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione has a molecular weight of 472.97 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,6,6-tetramethyl-4-(5-methyl-1,1,4,4-tetraoxo-2,3-dihydro-1lambda6,4lambda6-benzodithiine-6-carbonyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 18432369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).