methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C10H8O4S4 — CID 11809381

IUPACmethyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CS/C(=C2/SC=C(C(=O)OC)S2)S1
InChIInChI=1S/C10H8O4S4/c1-13-7(11)5-3-15-9(17-5)10-16-4-6(18-10)8(12)14-2/h3-4H,1-2H3/b10-9+
InChIKeyYHUDTMKASBQNLY-MDZDMXLPSA-N
MW320.44 g/mol
LogP3.10
Rot. Bonds2

About methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 11809381) has the molecular formula C10H8O4S4 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID11809381
Molecular FormulaC10H8O4S4
Molecular Weight320.44 g/mol
Exact Mass319.93
IUPAC Namemethyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CS/C(=C2/SC=C(C(=O)OC)S2)S1
InChIInChI=1S/C10H8O4S4/c1-13-7(11)5-3-15-9(17-5)10-16-4-6(18-10)8(12)14-2/h3-4H,1-2H3/b10-9+
InChIKeyYHUDTMKASBQNLY-MDZDMXLPSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 11809381) is methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is COC(=O)C1=CS/C(=C2/SC=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is YHUDTMKASBQNLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H8O4S4/c1-13-7(11)5-3-15-9(17-5)10-16-4-6(18-10)8(12)14-2/h3-4H,1-2H3/b10-9+.
What are the key properties of methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 11809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).