methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate

C15H20O3S — CID 43218544

IUPACmethyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H20O3S/c1-10-5-6-11(2)13(9-10)15(17)12(3)19-8-7-14(16)18-4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyAVBONFRFQFNEFN-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.17
Rot. Bonds6

About methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate

methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 43218544) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID43218544
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H20O3S/c1-10-5-6-11(2)13(9-10)15(17)12(3)19-8-7-14(16)18-4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyAVBONFRFQFNEFN-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
CID 79671514
methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
CID 82349658
methyl 3-[1-(2,4-dimethylphenyl)ethylamino]propanoate
CID 43139725
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11015984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate (CID 43218544) is methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate is COC(=O)CCSC(C)C(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is AVBONFRFQFNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10-5-6-11(2)13(9-10)15(17)12(3)19-8-7-14(16)18-4/h5-6,9,12H,7-8H2,1-4H3.
What are the key properties of methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 43218544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).