methyl 4-(2-oxoethylsulfanyl)benzoate

C10H10O3S — CID 11557543

IUPACmethyl 4-(2-oxoethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC=O)cc1
InChIInChI=1S/C10H10O3S/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-6H,7H2,1H3
InChIKeyBULDENNYXJVMNM-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-(2-oxoethylsulfanyl)benzoate

methyl 4-(2-oxoethylsulfanyl)benzoate (PubChem CID 11557543) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl 4-(2-oxoethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxoethylsulfanyl)benzoate
PubChem CID11557543
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl 4-(2-oxoethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC=O)cc1
InChIInChI=1S/C10H10O3S/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-6H,7H2,1H3
InChIKeyBULDENNYXJVMNM-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
CID 18350696
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
CID 139631096
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxoethylsulfanyl)benzoate?
The IUPAC name of methyl 4-(2-oxoethylsulfanyl)benzoate (CID 11557543) is methyl 4-(2-oxoethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-(2-oxoethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-(2-oxoethylsulfanyl)benzoate is COC(=O)c1ccc(SCC=O)cc1.
What is the InChIKey of methyl 4-(2-oxoethylsulfanyl)benzoate?
The InChIKey is BULDENNYXJVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-6H,7H2,1H3.
What are the key properties of methyl 4-(2-oxoethylsulfanyl)benzoate?
methyl 4-(2-oxoethylsulfanyl)benzoate has a molecular weight of 210.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxoethylsulfanyl)benzoate is sourced from PubChem (CID 11557543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).