2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid

C19H20O3S — CID 54360854

IUPAC2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
SMILESCCSc1ccc(CC(CC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20O3S/c1-2-23-17-10-8-14(9-11-17)12-16(19(21)22)13-18(20)15-6-4-3-5-7-15/h3-11,16H,2,12-13H2,1H3,(H,21,22)
InChIKeyUMJPVHVFUZEDBQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.31
Rot. Bonds8

About 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid

2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid (PubChem CID 54360854) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
PubChem CID54360854
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
SMILESCCSc1ccc(CC(CC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20O3S/c1-2-23-17-10-8-14(9-11-17)12-16(19(21)22)13-18(20)15-6-4-3-5-7-15/h3-11,16H,2,12-13H2,1H3,(H,21,22)
InChIKeyUMJPVHVFUZEDBQ-UHFFFAOYSA-N
XLogP4.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
CID 152789965
2-benzylbutanedioic acid;ethanol
CID 174894815
1-(4-ethylsulfanylphenyl)butan-2-ol
CID 91658585
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 139603747
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid (CID 54360854) is 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid is CCSc1ccc(CC(CC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid?
The InChIKey is UMJPVHVFUZEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-2-23-17-10-8-14(9-11-17)12-16(19(21)22)13-18(20)15-6-4-3-5-7-15/h3-11,16H,2,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid?
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid has a molecular weight of 328.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 54360854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).