methyl 2-(methylsulfanylmethyl)benzoate

C10H12O2S — CID 22072820

IUPACmethyl 2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CSC
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-6-4-3-5-8(9)7-13-2/h3-6H,7H2,1-2H3
InChIKeyRQCUIJBCVWUSKT-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-(methylsulfanylmethyl)benzoate

methyl 2-(methylsulfanylmethyl)benzoate (PubChem CID 22072820) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 2-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(methylsulfanylmethyl)benzoate
PubChem CID22072820
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CSC
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-6-4-3-5-8(9)7-13-2/h3-6H,7H2,1-2H3
InChIKeyRQCUIJBCVWUSKT-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 70542602
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
methyl 2-[(3-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 82975983

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-(methylsulfanylmethyl)benzoate (CID 22072820) is methyl 2-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-(methylsulfanylmethyl)benzoate is COC(=O)c1ccccc1CSC.
What is the InChIKey of methyl 2-(methylsulfanylmethyl)benzoate?
The InChIKey is RQCUIJBCVWUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)9-6-4-3-5-8(9)7-13-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(methylsulfanylmethyl)benzoate?
methyl 2-(methylsulfanylmethyl)benzoate has a molecular weight of 196.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 22072820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).