methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate

C13H16O3S — CID 54498196

IUPACmethyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16O3S/c1-9-5-4-6-11(7-9)13(15)17-8-10(2)12(14)16-3/h4-7,10H,8H2,1-3H3
InChIKeyYAPGGNZDKXCNFO-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate

methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate (PubChem CID 54498196) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
PubChem CID54498196
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16O3S/c1-9-5-4-6-11(7-9)13(15)17-8-10(2)12(14)16-3/h4-7,10H,8H2,1-3H3
InChIKeyYAPGGNZDKXCNFO-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.68
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

dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
CID 531437
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
3-methylbenzamide;2-methylpropane
CID 160767336
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
S-methylsulfanyl 3-methylbenzenecarbothioate
CID 87155089
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
CID 51064933
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072280

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate (CID 54498196) is methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate is COC(=O)C(C)CSC(=O)c1cccc(C)c1.
What is the InChIKey of methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate?
The InChIKey is YAPGGNZDKXCNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-5-4-6-11(7-9)13(15)17-8-10(2)12(14)16-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate?
methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate is sourced from PubChem (CID 54498196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).