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

C12H12O6S4 — CID 177495495

IUPACmethyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)S/C(=C2\SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C12H12O6S4/c1-17-9(15)7-5(3-13)19-11(21-7)12-20-6(4-14)8(22-12)10(16)18-2/h13-14H,3-4H2,1-2H3/b12-11-
InChIKeyFLZJZZFFKFUEIS-QXMHVHEDSA-N
MW380.49 g/mol
LogP1.83
Rot. Bonds4

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

methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate (PubChem CID 177495495) has the molecular formula C12H12O6S4 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
PubChem CID177495495
Molecular FormulaC12H12O6S4
Molecular Weight380.49 g/mol
Exact Mass379.95
IUPAC Namemethyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)S/C(=C2\SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C12H12O6S4/c1-17-9(15)7-5(3-13)19-11(21-7)12-20-6(4-14)8(22-12)10(16)18-2/h13-14H,3-4H2,1-2H3/b12-11-
InChIKeyFLZJZZFFKFUEIS-QXMHVHEDSA-N
XLogP1.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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 (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate (CID 177495495) is methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate is COC(=O)C1=C(CO)S/C(=C2\SC(CO)=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
The InChIKey is FLZJZZFFKFUEIS-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H12O6S4/c1-17-9(15)7-5(3-13)19-11(21-7)12-20-6(4-14)8(22-12)10(16)18-2/h13-14H,3-4H2,1-2H3/b12-11-.
What are the key properties of methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate?
methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 177495495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).