dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate

C13H14O5S — CID 58139250

IUPACdimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(CC(=O)CS)c1
InChIInChI=1S/C13H14O5S/c1-17-12(15)8-3-4-11(13(16)18-2)9(5-8)6-10(14)7-19/h3-5,19H,6-7H2,1-2H3
InChIKeyUROMEEKWVHCMNH-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.30
Rot. Bonds5

About dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate

dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate (PubChem CID 58139250) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
PubChem CID58139250
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Namedimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(CC(=O)CS)c1
InChIInChI=1S/C13H14O5S/c1-17-12(15)8-3-4-11(13(16)18-2)9(5-8)6-10(14)7-19/h3-5,19H,6-7H2,1-2H3
InChIKeyUROMEEKWVHCMNH-UHFFFAOYSA-N
XLogP1.30
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate (CID 58139250) is dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(CC(=O)CS)c1.
What is the InChIKey of dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate?
The InChIKey is UROMEEKWVHCMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-17-12(15)8-3-4-11(13(16)18-2)9(5-8)6-10(14)7-19/h3-5,19H,6-7H2,1-2H3.
What are the key properties of dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate?
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate has a molecular weight of 282.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 58139250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).