methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate

C24H20O2S2 — CID 15049249

IUPACmethyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(Cc2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C24H20O2S2/c1-26-23(25)22-21(19-13-7-3-8-14-19)27-24(28-22,20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3
InChIKeyJIBZARNDARHUDL-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.10
Rot. Bonds5

About methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate

methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate (PubChem CID 15049249) has the molecular formula C24H20O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate
PubChem CID15049249
Molecular FormulaC24H20O2S2
Molecular Weight404.56 g/mol
Exact Mass404.09
IUPAC Namemethyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(Cc2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C24H20O2S2/c1-26-23(25)22-21(19-13-7-3-8-14-19)27-24(28-22,20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3
InChIKeyJIBZARNDARHUDL-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
1,1'-biphenyl;methyl furan-2-carboxylate
CID 159970386
methyl 4-ethyl-5-phenylthiophene-3-carboxylate
CID 114748225
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146201513
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
methyl 2-methyl-3-phenylpropanoate
CID 11105919
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid
CID 175161879
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate
CID 135083276
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate (CID 15049249) is methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(c2ccccc2)SC(Cc2ccccc2)(c2ccccc2)S1.
What is the InChIKey of methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate?
The InChIKey is JIBZARNDARHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2S2/c1-26-23(25)22-21(19-13-7-3-8-14-19)27-24(28-22,20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-16H,17H2,1H3.
What are the key properties of methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate?
methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2,5-diphenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 15049249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).