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

C11H12O2S5 — CID 10382405

IUPACmethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(SC)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C11H12O2S5/c1-5-6(2)16-10(15-5)11-17-7(8(12)13-3)9(14-4)18-11/h1-4H3
InChIKeySCINLVSDNZIFOH-UHFFFAOYSA-N
MW336.55 g/mol
LogP5.03
Rot. Bonds2

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

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate (PubChem CID 10382405) has the molecular formula C11H12O2S5 and a molecular weight of 336.55 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
PubChem CID10382405
Molecular FormulaC11H12O2S5
Molecular Weight336.55 g/mol
Exact Mass335.94
IUPAC Namemethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(SC)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C11H12O2S5/c1-5-6(2)16-10(15-5)11-17-7(8(12)13-3)9(14-4)18-11/h1-4H3
InChIKeySCINLVSDNZIFOH-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate (CID 10382405) is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(SC)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
The InChIKey is SCINLVSDNZIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S5/c1-5-6(2)16-10(15-5)11-17-7(8(12)13-3)9(14-4)18-11/h1-4H3.
What are the key properties of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate?
methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate has a molecular weight of 336.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10382405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).