methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate

C19H19NO2S2 — CID 15161940

IUPACmethyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
SMILESCNC1=C(C(=O)OC)SC(c2ccccc2)(c2ccccc2)SC1
InChIInChI=1S/C19H19NO2S2/c1-20-16-13-23-19(14-9-5-3-6-10-14,15-11-7-4-8-12-15)24-17(16)18(21)22-2/h3-12,20H,13H2,1-2H3
InChIKeyWUJITHYLOUDZIM-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.97
Rot. Bonds4

About methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate

methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate (PubChem CID 15161940) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
PubChem CID15161940
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Namemethyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
SMILESCNC1=C(C(=O)OC)SC(c2ccccc2)(c2ccccc2)SC1
InChIInChI=1S/C19H19NO2S2/c1-20-16-13-23-19(14-9-5-3-6-10-14,15-11-7-4-8-12-15)24-17(16)18(21)22-2/h3-12,20H,13H2,1-2H3
InChIKeyWUJITHYLOUDZIM-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate?
The IUPAC name of methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate (CID 15161940) is methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate.
What is the SMILES notation for methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate?
The canonical SMILES for methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate is CNC1=C(C(=O)OC)SC(c2ccccc2)(c2ccccc2)SC1.
What is the InChIKey of methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate?
The InChIKey is WUJITHYLOUDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-20-16-13-23-19(14-9-5-3-6-10-14,15-11-7-4-8-12-15)24-17(16)18(21)22-2/h3-12,20H,13H2,1-2H3.
What are the key properties of methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate?
methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate has a molecular weight of 357.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate is sourced from PubChem (CID 15161940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).