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

C12H12O4S6 — CID 10001746

IUPACmethyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(SC)S/C(=C2\SC(SC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C12H12O4S6/c1-15-7(13)5-9(17-3)21-11(19-5)12-20-6(8(14)16-2)10(18-4)22-12/h1-4H3/b12-11-
InChIKeyHNCCYQCSFBNEBO-QXMHVHEDSA-N
MW412.63 g/mol
LogP4.48
Rot. Bonds4

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

methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate (PubChem CID 10001746) has the molecular formula C12H12O4S6 and a molecular weight of 412.63 g/mol. Its IUPAC name is methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
PubChem CID10001746
Molecular FormulaC12H12O4S6
Molecular Weight412.63 g/mol
Exact Mass411.91
IUPAC Namemethyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(SC)S/C(=C2\SC(SC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C12H12O4S6/c1-15-7(13)5-9(17-3)21-11(19-5)12-20-6(8(14)16-2)10(18-4)22-12/h1-4H3/b12-11-
InChIKeyHNCCYQCSFBNEBO-QXMHVHEDSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate (CID 10001746) is methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(SC)S/C(=C2\SC(SC)=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The InChIKey is HNCCYQCSFBNEBO-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H12O4S6/c1-15-7(13)5-9(17-3)21-11(19-5)12-20-6(8(14)16-2)10(18-4)22-12/h1-4H3/b12-11-.
What are the key properties of methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate has a molecular weight of 412.63 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10001746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).