methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

C11H12O5S4 — CID 15397178

IUPACmethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C11H12O5S4/c1-16-9(15)8-7(4-14)19-11(20-8)10-17-5(2-12)6(3-13)18-10/h12-14H,2-4H2,1H3
InChIKeyGPDBWJXDDXTRMN-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (PubChem CID 15397178) has the molecular formula C11H12O5S4 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
PubChem CID15397178
Molecular FormulaC11H12O5S4
Molecular Weight352.48 g/mol
Exact Mass351.96
IUPAC Namemethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C11H12O5S4/c1-16-9(15)8-7(4-14)19-11(20-8)10-17-5(2-12)6(3-13)18-10/h12-14H,2-4H2,1H3
InChIKeyGPDBWJXDDXTRMN-UHFFFAOYSA-N
XLogP1.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Diethyl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462645
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Dimethyl 2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 59950321
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 89503638
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate;1,1-dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 162117953
Methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 10714946
Ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212270
Dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397176
Dimethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (CID 15397178) is methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is COC(=O)C1=C(CO)SC(=C2SC(CO)=C(CO)S2)S1.
What is the InChIKey of methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The InChIKey is GPDBWJXDDXTRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S4/c1-16-9(15)8-7(4-14)19-11(20-8)10-17-5(2-12)6(3-13)18-10/h12-14H,2-4H2,1H3.
What are the key properties of methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 15397178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).