2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate

C18H4O8S4-4 — CID 122210214

IUPAC2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
SMILESO=C([O-])c1cc2c(cc1C(=O)[O-])SC(=C1Sc3cc(C(=O)[O-])c(C(=O)[O-])cc3S1)S2
InChIInChI=1S/C18H8O8S4/c19-13(20)5-1-9-10(2-6(5)14(21)22)28-17(27-9)18-29-11-3-7(15(23)24)8(16(25)26)4-12(11)30-18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-4
InChIKeyUAEAZQMTPTXRBI-UHFFFAOYSA-J
MW476.49 g/mol
LogP-0.64
Rot. Bonds4

About 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate

2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate (PubChem CID 122210214) has the molecular formula C18H4O8S4-4 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate.

Molecular Properties

Compound Name2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
PubChem CID122210214
Molecular FormulaC18H4O8S4-4
Molecular Weight476.49 g/mol
Exact Mass475.88
IUPAC Name2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
SMILESO=C([O-])c1cc2c(cc1C(=O)[O-])SC(=C1Sc3cc(C(=O)[O-])c(C(=O)[O-])cc3S1)S2
InChIInChI=1S/C18H8O8S4/c19-13(20)5-1-9-10(2-6(5)14(21)22)28-17(27-9)18-29-11-3-7(15(23)24)8(16(25)26)4-12(11)30-18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-4
InChIKeyUAEAZQMTPTXRBI-UHFFFAOYSA-J
XLogP-0.64
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate with MolForge

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Related Compounds

tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
calcium naphthalene-2,3-dicarboxylate
CID 101297436
sodium 2,4,5-tricarboxybenzoate
CID 100958061
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol
CID 101124951
dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 16750685
tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane
CID 176556714
bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
CID 139074442
hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate
CID 101297564
4,6-dioxidobenzene-1,3-dicarboxylate
CID 140752440
pentapotassium;naphthalene-1,2,3,6,7-pentacarboxylate
CID 101297530
4-fluorophthalate
CID 36688510

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate?
The IUPAC name of 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate (CID 122210214) is 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate.
What is the SMILES notation for 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate?
The canonical SMILES for 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate is O=C([O-])c1cc2c(cc1C(=O)[O-])SC(=C1Sc3cc(C(=O)[O-])c(C(=O)[O-])cc3S1)S2.
What is the InChIKey of 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate?
The InChIKey is UAEAZQMTPTXRBI-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H8O8S4/c19-13(20)5-1-9-10(2-6(5)14(21)22)28-17(27-9)18-29-11-3-7(15(23)24)8(16(25)26)4-12(11)30-18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-4.
What are the key properties of 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate?
2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate has a molecular weight of 476.49 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate is sourced from PubChem (CID 122210214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).