2,5-dicarboxybenzene-1,4-dithiolate

C8H4O4S2-2 — CID 137252248

IUPAC2,5-dicarboxybenzene-1,4-dithiolate
SMILESO=C(O)c1cc([S-])c(C(=O)O)cc1[S-]
InChIInChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)/p-2
InChIKeyYYGZWQNDFRCZIF-UHFFFAOYSA-L
MW228.25 g/mol
LogP0.89
Rot. Bonds2

About 2,5-dicarboxybenzene-1,4-dithiolate

2,5-dicarboxybenzene-1,4-dithiolate (PubChem CID 137252248) has the molecular formula C8H4O4S2-2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,5-dicarboxybenzene-1,4-dithiolate.

Molecular Properties

Compound Name2,5-dicarboxybenzene-1,4-dithiolate
PubChem CID137252248
Molecular FormulaC8H4O4S2-2
Molecular Weight228.25 g/mol
Exact Mass227.96
IUPAC Name2,5-dicarboxybenzene-1,4-dithiolate
SMILESO=C(O)c1cc([S-])c(C(=O)O)cc1[S-]
InChIInChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)/p-2
InChIKeyYYGZWQNDFRCZIF-UHFFFAOYSA-L
XLogP0.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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
pyridine-2,3,5,6-tetracarboxylic acid
CID 2305107
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
CID 169051719
CID 169051719
potassium;sodium;phthalic acid;dihydroxide
CID 69103190
phenazine-2,3,7,8-tetracarboxylic acid
CID 22152551
2,4,5-triiodobenzoic acid
CID 4693340
hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid
CID 132502050
2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid
CID 122210215

Frequently Asked Questions

What is the IUPAC name of 2,5-dicarboxybenzene-1,4-dithiolate?
The IUPAC name of 2,5-dicarboxybenzene-1,4-dithiolate (CID 137252248) is 2,5-dicarboxybenzene-1,4-dithiolate.
What is the SMILES notation for 2,5-dicarboxybenzene-1,4-dithiolate?
The canonical SMILES for 2,5-dicarboxybenzene-1,4-dithiolate is O=C(O)c1cc([S-])c(C(=O)O)cc1[S-].
What is the InChIKey of 2,5-dicarboxybenzene-1,4-dithiolate?
The InChIKey is YYGZWQNDFRCZIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)/p-2.
What are the key properties of 2,5-dicarboxybenzene-1,4-dithiolate?
2,5-dicarboxybenzene-1,4-dithiolate has a molecular weight of 228.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicarboxybenzene-1,4-dithiolate is sourced from PubChem (CID 137252248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).