ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate

C22H26O4S — CID 54271832

IUPACethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)(CSCc1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C22H26O4S/c1-3-26-21(24)22(13-14-23,15-18-7-5-4-6-8-18)17-27-16-19-9-11-20(25-2)12-10-19/h4-12,14H,3,13,15-17H2,1-2H3
InChIKeyRKRRXVWHEGILEO-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.31
Rot. Bonds11

About ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate

ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate (PubChem CID 54271832) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
PubChem CID54271832
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Nameethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)(CSCc1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C22H26O4S/c1-3-26-21(24)22(13-14-23,15-18-7-5-4-6-8-18)17-27-16-19-9-11-20(25-2)12-10-19/h4-12,14H,3,13,15-17H2,1-2H3
InChIKeyRKRRXVWHEGILEO-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 56625272
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
CID 11759916
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate (CID 54271832) is ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate is CCOC(=O)C(CC=O)(CSCc1ccc(OC)cc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate?
The InChIKey is RKRRXVWHEGILEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-3-26-21(24)22(13-14-23,15-18-7-5-4-6-8-18)17-27-16-19-9-11-20(25-2)12-10-19/h4-12,14H,3,13,15-17H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate?
ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate has a molecular weight of 386.51 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate is sourced from PubChem (CID 54271832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).