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

C22H22O4S10 — CID 10484603

IUPAC5-[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
SMILESCC1=C(C)SC(=C2SC(SCCCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1
InChIInChI=1S/C22H22O4S10/c1-9-10(2)30-19(29-9)21-33-13(15(23)24)17(35-21)27-7-5-6-8-28-18-14(16(25)26)34-22(36-18)20-31-11(3)12(4)32-20/h5-8H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyUNFSISFQLQIKDE-UHFFFAOYSA-N
MW671.08 g/mol
LogP10.42
Rot. Bonds9

About 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

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 (PubChem CID 10484603) has the molecular formula C22H22O4S10 and a molecular weight of 671.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID10484603
Molecular FormulaC22H22O4S10
Molecular Weight671.08 g/mol
Exact Mass669.87
IUPAC Name5-[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
SMILESCC1=C(C)SC(=C2SC(SCCCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1
InChIInChI=1S/C22H22O4S10/c1-9-10(2)30-19(29-9)21-33-13(15(23)24)17(35-21)27-7-5-6-8-28-18-14(16(25)26)34-22(36-18)20-31-11(3)12(4)32-20/h5-8H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyUNFSISFQLQIKDE-UHFFFAOYSA-N
XLogP10.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[4-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10101224
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
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10484735
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)SC(=C2SC(SCCCCSC3=C(C(=O)O)SC(=C4SC(C)=C(C)S4)S3)=C(C(=O)O)S2)S1.
What is the InChIKey of 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?
The InChIKey is UNFSISFQLQIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S10/c1-9-10(2)30-19(29-9)21-33-13(15(23)24)17(35-21)27-7-5-6-8-28-18-14(16(25)26)34-22(36-18)20-31-11(3)12(4)32-20/h5-8H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 671.08 g/mol, XLogP of 10.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10484603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).