1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine

C23H26OS4 — CID 159726096

IUPAC1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine
SMILESC=C1CSCc2ccccc2CSC1.O=C1CSCc2ccccc2CSC1
InChIInChI=1S/C12H14S2.C11H12OS2/c1-10-6-13-8-11-4-2-3-5-12(11)9-14-7-10;12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h2-5H,1,6-9H2;1-4H,5-8H2
InChIKeyNAQQGWGWUNRZPI-UHFFFAOYSA-N
MW446.73 g/mol
LogP6.46
Rot. Bonds

About 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine

1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine (PubChem CID 159726096) has the molecular formula C23H26OS4 and a molecular weight of 446.73 g/mol. Its IUPAC name is 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine.

Molecular Properties

Compound Name1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine
PubChem CID159726096
Molecular FormulaC23H26OS4
Molecular Weight446.73 g/mol
Exact Mass446.09
IUPAC Name1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine
SMILESC=C1CSCc2ccccc2CSC1.O=C1CSCc2ccccc2CSC1
InChIInChI=1S/C12H14S2.C11H12OS2/c1-10-6-13-8-11-4-2-3-5-12(11)9-14-7-10;12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h2-5H,1,6-9H2;1-4H,5-8H2
InChIKeyNAQQGWGWUNRZPI-UHFFFAOYSA-N
XLogP6.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine?
The IUPAC name of 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine (CID 159726096) is 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine.
What is the SMILES notation for 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine?
The canonical SMILES for 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine is C=C1CSCc2ccccc2CSC1.O=C1CSCc2ccccc2CSC1.
What is the InChIKey of 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine?
The InChIKey is NAQQGWGWUNRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S2.C11H12OS2/c1-10-6-13-8-11-4-2-3-5-12(11)9-14-7-10;12-11-7-13-5-9-3-1-2-4-10(9)6-14-8-11/h2-5H,1,6-9H2;1-4H,5-8H2.
What are the key properties of 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine?
1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine has a molecular weight of 446.73 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine is sourced from PubChem (CID 159726096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).