2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid

C18H8O8S4 — CID 122210215

IUPAC2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid
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)
InChIKeyUAEAZQMTPTXRBI-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.70
Rot. Bonds4

About 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid

2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid (PubChem CID 122210215) has the molecular formula C18H8O8S4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid
PubChem CID122210215
Molecular FormulaC18H8O8S4
Molecular Weight480.52 g/mol
Exact Mass479.91
IUPAC Name2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid
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)
InChIKeyUAEAZQMTPTXRBI-UHFFFAOYSA-N
XLogP4.70
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
CID 122210214
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2,1,3-benzothiadiazole-5,6-dicarboxylic acid
CID 66611827
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
phenazine-2,3,7,8-tetracarboxylic acid
CID 22152551
naphthalene-1,2,3,6,7-pentacarboxylic acid
CID 101297529
CID 172784976
CID 172784976
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
sodium 2,4,5-tricarboxybenzoate
CID 100958061

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid?
The IUPAC name of 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid (CID 122210215) is 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid.
What is the SMILES notation for 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid?
The canonical SMILES for 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid 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-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid?
The InChIKey is UAEAZQMTPTXRBI-UHFFFAOYSA-N. 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).
What are the key properties of 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid?
2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid is sourced from PubChem (CID 122210215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).