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

C20H16O4S2 — CID 15584393

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

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

dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate (PubChem CID 15584393) has the molecular formula C20H16O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate
PubChem CID15584393
Molecular FormulaC20H16O4S2
Molecular Weight384.48 g/mol
Exact Mass384.05
IUPAC Namedimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(C(=O)OC)=C(c2ccccc2)S1
InChIInChI=1S/C20H16O4S2/c1-23-19(21)17-15(13-9-5-3-6-10-13)26-18(20(22)24-2)16(25-17)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyHNLLIYDWCIANHI-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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate (CID 15584393) is dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate is COC(=O)C1=C(c2ccccc2)SC(C(=O)OC)=C(c2ccccc2)S1.
What is the InChIKey of dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate?
The InChIKey is HNLLIYDWCIANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S2/c1-23-19(21)17-15(13-9-5-3-6-10-13)26-18(20(22)24-2)16(25-17)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate?
dimethyl 3,6-diphenyl-1,4-dithiine-2,5-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 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate is sourced from PubChem (CID 15584393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).