methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate

C14H18O3S — CID 97293336

IUPACmethyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H18O3S/c1-10(9-14(16)17-2)8-13(15)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyWTHNIGWHJHBNPR-JTQLQIEISA-N
MW266.36 g/mol
LogP3.18
Rot. Bonds6

About methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate

methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate (PubChem CID 97293336) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
PubChem CID97293336
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H18O3S/c1-10(9-14(16)17-2)8-13(15)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyWTHNIGWHJHBNPR-JTQLQIEISA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
2-(4-methylpentan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 43799096
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
methyl 2-[ethyl-(4-methylsulfanylbenzoyl)amino]acetate
CID 54979363
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The IUPAC name of methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate (CID 97293336) is methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The canonical SMILES for methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate is COC(=O)C[C@@H](C)CC(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The InChIKey is WTHNIGWHJHBNPR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(9-14(16)17-2)8-13(15)11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate?
methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate is sourced from PubChem (CID 97293336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).