5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid

C20H18O4S10 — CID 10349205

IUPAC5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESCC1=C(C)SC(=C2SC(SCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1
InChIInChI=1S/C20H18O4S10/c1-7-8(2)28-17(27-7)19-31-11(13(21)22)15(33-19)25-5-6-26-16-12(14(23)24)32-20(34-16)18-29-9(3)10(4)30-18/h5-6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyUTWYEWCNAZTVTJ-UHFFFAOYSA-N
MW643.03 g/mol
LogP9.64
Rot. Bonds7

About 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid

5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid (PubChem CID 10349205) has the molecular formula C20H18O4S10 and a molecular weight of 643.03 g/mol. Its IUPAC name is 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
PubChem CID10349205
Molecular FormulaC20H18O4S10
Molecular Weight643.03 g/mol
Exact Mass641.84
IUPAC Name5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESCC1=C(C)SC(=C2SC(SCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1
InChIInChI=1S/C20H18O4S10/c1-7-8(2)28-17(27-7)19-31-11(13(21)22)15(33-19)25-5-6-26-16-12(14(23)24)32-20(34-16)18-29-9(3)10(4)30-18/h5-6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyUTWYEWCNAZTVTJ-UHFFFAOYSA-N
XLogP9.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.03
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[[5-Carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 9986812
5-[4-[[5-Carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 10484603
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
CID 11765040
2-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 132531307
(2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid
CID 177392587

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The IUPAC name of 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid (CID 10349205) is 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The canonical SMILES for 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid is CC1=C(C)SC(=C2SC(SCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1.
What is the InChIKey of 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The InChIKey is UTWYEWCNAZTVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S10/c1-7-8(2)28-17(27-7)19-31-11(13(21)22)15(33-19)25-5-6-26-16-12(14(23)24)32-20(34-16)18-29-9(3)10(4)30-18/h5-6H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid has a molecular weight of 643.03 g/mol, XLogP of 9.64, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 10349205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).