2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid

C10H8O4S6 — CID 101406932

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
SMILESCSC1=C(SC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H8O4S6/c1-15-7-8(16-2)20-10(19-7)9-17-3(5(11)12)4(18-9)6(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyORUHTAHXNQKOJQ-UHFFFAOYSA-N
MW384.57 g/mol
LogP4.31
Rot. Bonds4

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 101406932) has the molecular formula C10H8O4S6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID101406932
Molecular FormulaC10H8O4S6
Molecular Weight384.57 g/mol
Exact Mass383.87
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
SMILESCSC1=C(SC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H8O4S6/c1-15-7-8(16-2)20-10(19-7)9-17-3(5(11)12)4(18-9)6(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyORUHTAHXNQKOJQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid with MolForge

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Related Compounds

2-(4,5-Dicarboxy-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 12261363
1,3-Dithiole-4,5-dicarboxylic acid
CID 12245846
2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole-4,5-dicarboxylic acid
CID 19875612
1,1-Dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 88031462
1,1-Diethyl-2-oxo-1,3-dithiole-4,5-dicarboxylic acid
CID 88752927
1,1-Diethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 88758780
2-Oxo-1,1-di(propan-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 88767848
2-[5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 117651050
2-(4,5-Dicarboxy-1,3-dithiol-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 129190532
2,2-Dimethyl-1,3-dithiole-4,5-dicarboxylic acid
CID 141210265
1-Sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 153963440
Dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 162117953

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid (CID 101406932) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid is CSC1=C(SC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is ORUHTAHXNQKOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S6/c1-15-7-8(16-2)20-10(19-7)9-17-3(5(11)12)4(18-9)6(13)14/h1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 384.57 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 101406932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).