5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid

C9H8O2S6 — CID 123729604

IUPAC5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESCSC1=CSC(=C2SC(SC)=C(C(=O)O)S2)S1
InChIInChI=1S/C9H8O2S6/c1-12-4-3-14-8(15-4)9-16-5(6(10)11)7(13-2)17-9/h3H,1-2H3,(H,10,11)
InChIKeyRSROORRUHRMJIU-UHFFFAOYSA-N
MW340.56 g/mol
LogP4.85
Rot. Bonds3

About 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid

5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid (PubChem CID 123729604) has the molecular formula C9H8O2S6 and a molecular weight of 340.56 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
PubChem CID123729604
Molecular FormulaC9H8O2S6
Molecular Weight340.56 g/mol
Exact Mass339.88
IUPAC Name5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESCSC1=CSC(=C2SC(SC)=C(C(=O)O)S2)S1
InChIInChI=1S/C9H8O2S6/c1-12-4-3-14-8(15-4)9-16-5(6(10)11)7(13-2)17-9/h3H,1-2H3,(H,10,11)
InChIKeyRSROORRUHRMJIU-UHFFFAOYSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid with MolForge

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Related Compounds

2H-1,3-dithiole-4-carboxylic acid
CID 12245844
1,3-Dithiole-4-carboxylic acid, 2-(1,3-dithiol-2-ylidene)-
CID 10911895
(E)-[2,2'-Bi(1,3-dithiolylidene)]-4,4'-dicarboxylic acid
CID 12288170
2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylic acid
CID 101748645
(Z)-[2,2'-Bi(1,3-dithiolylidene)]-4,4'-dicarboxylic acid
CID 154727482
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 13257105
(Z)-2,3-bis(methylsulfanyl)prop-2-enoic acid
CID 20404841
[2,2'-Bi(1,3-dithiolylidene)]-4,4'-dicarboxylic acid
CID 53798820
2,3-Bis(methylsulfanyl)prop-2-enoic acid
CID 54262616
(E)-2,3-bis(methylsulfanyl)prop-2-enoic acid
CID 87691795
2-Methyl-1,3-dithiole-4-carboxylic acid
CID 174552234
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
CID 11140829

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid (CID 123729604) is 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid is CSC1=CSC(=C2SC(SC)=C(C(=O)O)S2)S1.
What is the InChIKey of 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
The InChIKey is RSROORRUHRMJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S6/c1-12-4-3-14-8(15-4)9-16-5(6(10)11)7(13-2)17-9/h3H,1-2H3,(H,10,11).
What are the key properties of 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid?
5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid has a molecular weight of 340.56 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 123729604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).