methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate

C13H16O3S — CID 43414147

IUPACmethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H16O3S/c1-9-4-5-11(10(2)6-9)12(14)7-17-8-13(15)16-3/h4-6H,7-8H2,1-3H3
InChIKeyWFHHHRILPSGOBY-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate

methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 43414147) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
PubChem CID43414147
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H16O3S/c1-9-4-5-11(10(2)6-9)12(14)7-17-8-13(15)16-3/h4-6H,7-8H2,1-3H3
InChIKeyWFHHHRILPSGOBY-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone
CID 63857404
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide
CID 114234153
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
2-cyclopentylsulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 60643768
methyl 2-[[2-[2-(2,4-dimethylphenyl)-2-oxoethyl]benzoyl]amino]acetate
CID 123282588
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
methyl 2-[(2,4-dimethylbenzoyl)-ethylamino]acetate
CID 54979100
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate (CID 43414147) is methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is WFHHHRILPSGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-4-5-11(10(2)6-9)12(14)7-17-8-13(15)16-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate?
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 252.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43414147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).