methyl 2-(2-methylpropanoylsulfanyl)benzoate

C12H14O3S — CID 101020581

IUPACmethyl 2-(2-methylpropanoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)C(C)C
InChIInChI=1S/C12H14O3S/c1-8(2)12(14)16-10-7-5-4-6-9(10)11(13)15-3/h4-8H,1-3H3
InChIKeyQCKVYTVIPIGUQD-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.75
Rot. Bonds3

About methyl 2-(2-methylpropanoylsulfanyl)benzoate

methyl 2-(2-methylpropanoylsulfanyl)benzoate (PubChem CID 101020581) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-(2-methylpropanoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropanoylsulfanyl)benzoate
PubChem CID101020581
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-(2-methylpropanoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)C(C)C
InChIInChI=1S/C12H14O3S/c1-8(2)12(14)16-10-7-5-4-6-9(10)11(13)15-3/h4-8H,1-3H3
InChIKeyQCKVYTVIPIGUQD-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
CID 146271151
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropanoylsulfanyl)benzoate?
The IUPAC name of methyl 2-(2-methylpropanoylsulfanyl)benzoate (CID 101020581) is methyl 2-(2-methylpropanoylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(2-methylpropanoylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(2-methylpropanoylsulfanyl)benzoate is COC(=O)c1ccccc1SC(=O)C(C)C.
What is the InChIKey of methyl 2-(2-methylpropanoylsulfanyl)benzoate?
The InChIKey is QCKVYTVIPIGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8(2)12(14)16-10-7-5-4-6-9(10)11(13)15-3/h4-8H,1-3H3.
What are the key properties of methyl 2-(2-methylpropanoylsulfanyl)benzoate?
methyl 2-(2-methylpropanoylsulfanyl)benzoate has a molecular weight of 238.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropanoylsulfanyl)benzoate is sourced from PubChem (CID 101020581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).