dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate

C20H16O4S2 — CID 86018078

IUPACdimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccccc2)=C(c2ccccc2)S1
InChIInChI=1S/C20H16O4S2/c1-23-19(21)17-18(20(22)24-2)26-16(14-11-7-4-8-12-14)15(25-17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyHVZXUWOGUVMXAI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.55
Rot. Bonds4

About dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate

dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate (PubChem CID 86018078) has the molecular formula C20H16O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate
PubChem CID86018078
Molecular FormulaC20H16O4S2
Molecular Weight384.48 g/mol
Exact Mass384.05
IUPAC Namedimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccccc2)=C(c2ccccc2)S1
InChIInChI=1S/C20H16O4S2/c1-23-19(21)17-18(20(22)24-2)26-16(14-11-7-4-8-12-14)15(25-17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyHVZXUWOGUVMXAI-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate (CID 86018078) is dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(c2ccccc2)=C(c2ccccc2)S1.
What is the InChIKey of dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate?
The InChIKey is HVZXUWOGUVMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S2/c1-23-19(21)17-18(20(22)24-2)26-16(14-11-7-4-8-12-14)15(25-17)13-9-5-3-6-10-13/h3-12H,1-2H3.
What are the key properties of dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate?
dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6-diphenyl-1,4-dithiine-2,3-dicarboxylate is sourced from PubChem (CID 86018078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).