methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate

C20H22O3S — CID 139603745

IUPACmethyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CSCc1ccccc1)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O3S/c1-15-8-10-17(11-9-15)19(21)12-18(20(22)23-2)14-24-13-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3
InChIKeyZHKAZGPNUYZMQG-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.29
Rot. Bonds8

About methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate

methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 139603745) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID139603745
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Namemethyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CSCc1ccccc1)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O3S/c1-15-8-10-17(11-9-15)19(21)12-18(20(22)23-2)14-24-13-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3
InChIKeyZHKAZGPNUYZMQG-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
CID 175442862
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
CID 102585868
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate (CID 139603745) is methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate is COC(=O)C(CSCc1ccccc1)CC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is ZHKAZGPNUYZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-15-8-10-17(11-9-15)19(21)12-18(20(22)23-2)14-24-13-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3.
What are the key properties of methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 342.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 139603745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).