methyl 2-(3-methylsulfanylpropanoyl)benzoate

C12H14O3S — CID 146010985

IUPACmethyl 2-(3-methylsulfanylpropanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)CCSC
InChIInChI=1S/C12H14O3S/c1-15-12(14)10-6-4-3-5-9(10)11(13)7-8-16-2/h3-6H,7-8H2,1-2H3
InChIKeyBXEOVTTUPROONN-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.41
Rot. Bonds5

About methyl 2-(3-methylsulfanylpropanoyl)benzoate

methyl 2-(3-methylsulfanylpropanoyl)benzoate (PubChem CID 146010985) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-(3-methylsulfanylpropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-methylsulfanylpropanoyl)benzoate
PubChem CID146010985
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-(3-methylsulfanylpropanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)CCSC
InChIInChI=1S/C12H14O3S/c1-15-12(14)10-6-4-3-5-9(10)11(13)7-8-16-2/h3-6H,7-8H2,1-2H3
InChIKeyBXEOVTTUPROONN-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
CID 81478035
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylsulfanylpropanoyl)benzoate?
The IUPAC name of methyl 2-(3-methylsulfanylpropanoyl)benzoate (CID 146010985) is methyl 2-(3-methylsulfanylpropanoyl)benzoate.
What is the SMILES notation for methyl 2-(3-methylsulfanylpropanoyl)benzoate?
The canonical SMILES for methyl 2-(3-methylsulfanylpropanoyl)benzoate is COC(=O)c1ccccc1C(=O)CCSC.
What is the InChIKey of methyl 2-(3-methylsulfanylpropanoyl)benzoate?
The InChIKey is BXEOVTTUPROONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-12(14)10-6-4-3-5-9(10)11(13)7-8-16-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-(3-methylsulfanylpropanoyl)benzoate?
methyl 2-(3-methylsulfanylpropanoyl)benzoate has a molecular weight of 238.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylsulfanylpropanoyl)benzoate is sourced from PubChem (CID 146010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).