dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C14H13NO4S6 — CID 15274648

IUPACdimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCCC#N)S2)S1
InChIInChI=1S/C14H13NO4S6/c1-18-9(16)7-8(10(17)19-2)23-13(22-7)14-24-11(20-3)12(25-14)21-6-4-5-15/h4,6H2,1-3H3
InChIKeyRGNWKVJZKNXQCR-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.77
Rot. Bonds6

About dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 15274648) has the molecular formula C14H13NO4S6 and a molecular weight of 451.66 g/mol. Its IUPAC name is dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID15274648
Molecular FormulaC14H13NO4S6
Molecular Weight451.66 g/mol
Exact Mass450.92
IUPAC Namedimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCCC#N)S2)S1
InChIInChI=1S/C14H13NO4S6/c1-18-9(16)7-8(10(17)19-2)23-13(22-7)14-24-11(20-3)12(25-14)21-6-4-5-15/h4,6H2,1-3H3
InChIKeyRGNWKVJZKNXQCR-UHFFFAOYSA-N
XLogP4.77
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 15274648) is dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCCC#N)S2)S1.
What is the InChIKey of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RGNWKVJZKNXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S6/c1-18-9(16)7-8(10(17)19-2)23-13(22-7)14-24-11(20-3)12(25-14)21-6-4-5-15/h4,6H2,1-3H3.
What are the key properties of dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 451.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 15274648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).