methyl 2-(2-methyl-4-sulfanylphenyl)propanoate

C11H14O2S — CID 68839392

IUPACmethyl 2-(2-methyl-4-sulfanylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(S)cc1C
InChIInChI=1S/C11H14O2S/c1-7-6-9(14)4-5-10(7)8(2)11(12)13-3/h4-6,8,14H,1-3H3
InChIKeyBNZKKPDLMHHDRP-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.56
Rot. Bonds2

About methyl 2-(2-methyl-4-sulfanylphenyl)propanoate

methyl 2-(2-methyl-4-sulfanylphenyl)propanoate (PubChem CID 68839392) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 2-(2-methyl-4-sulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-4-sulfanylphenyl)propanoate
PubChem CID68839392
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-(2-methyl-4-sulfanylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(S)cc1C
InChIInChI=1S/C11H14O2S/c1-7-6-9(14)4-5-10(7)8(2)11(12)13-3/h4-6,8,14H,1-3H3
InChIKeyBNZKKPDLMHHDRP-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-hydroxy-2-methylphenyl)propanoate
CID 131289275
methyl (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595202
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
methyl 2-(2-methoxy-5-propylphenyl)propanoate
CID 105497841
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
CID 124636879
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
2-(2,4-dimethylphenyl)propanehydrazide
CID 116843832
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-(3-chloro-2,4-dihydroxyphenyl)propanoate
CID 68634911

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-4-sulfanylphenyl)propanoate?
The IUPAC name of methyl 2-(2-methyl-4-sulfanylphenyl)propanoate (CID 68839392) is methyl 2-(2-methyl-4-sulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-(2-methyl-4-sulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-(2-methyl-4-sulfanylphenyl)propanoate is COC(=O)C(C)c1ccc(S)cc1C.
What is the InChIKey of methyl 2-(2-methyl-4-sulfanylphenyl)propanoate?
The InChIKey is BNZKKPDLMHHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-7-6-9(14)4-5-10(7)8(2)11(12)13-3/h4-6,8,14H,1-3H3.
What are the key properties of methyl 2-(2-methyl-4-sulfanylphenyl)propanoate?
methyl 2-(2-methyl-4-sulfanylphenyl)propanoate has a molecular weight of 210.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-4-sulfanylphenyl)propanoate is sourced from PubChem (CID 68839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).