dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate

C14H14O4S2 — CID 141375602

IUPACdimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccc(C)cc2)S1
InChIInChI=1S/C14H14O4S2/c1-8-4-6-9(7-5-8)14-19-10(12(15)17-2)11(20-14)13(16)18-3/h4-7,14H,1-3H3
InChIKeyQCRZUFZDVQTBOS-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.03
Rot. Bonds3

About dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 141375602) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
PubChem CID141375602
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Namedimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(c2ccc(C)cc2)S1
InChIInChI=1S/C14H14O4S2/c1-8-4-6-9(7-5-8)14-19-10(12(15)17-2)11(20-14)13(16)18-3/h4-7,14H,1-3H3
InChIKeyQCRZUFZDVQTBOS-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]benzoic acid
CID 141266304
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
CID 11069672
dimethyl 5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3481369
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
dimethyl 6-methyl-4-(4-methylphenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57121358
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate (CID 141375602) is dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(c2ccc(C)cc2)S1.
What is the InChIKey of dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QCRZUFZDVQTBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-8-4-6-9(7-5-8)14-19-10(12(15)17-2)11(20-14)13(16)18-3/h4-7,14H,1-3H3.
What are the key properties of dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 141375602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).