4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid

C12H14O4S — CID 82165387

IUPAC4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(SCCO)cc1
InChIInChI=1S/C12H14O4S/c13-7-8-17-10-3-1-9(2-4-10)11(14)5-6-12(15)16/h1-4,13H,5-8H2,(H,15,16)
InChIKeyCGZFWZBSARSTQI-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.82
Rot. Bonds7

About 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid

4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid (PubChem CID 82165387) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
PubChem CID82165387
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(SCCO)cc1
InChIInChI=1S/C12H14O4S/c13-7-8-17-10-3-1-9(2-4-10)11(14)5-6-12(15)16/h1-4,13H,5-8H2,(H,15,16)
InChIKeyCGZFWZBSARSTQI-UHFFFAOYSA-N
XLogP1.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
CID 89129165
CID 89129165
benzoic acid;2-phenylsulfanylethanol
CID 71357973
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
2-[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]sulfanylethanol
CID 2192654
3-hydroxy-1-[4-(3-hydroxypropanoyl)phenyl]propan-1-one
CID 168820225
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]sulfanylethanol
CID 59070243
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid (CID 82165387) is 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(SCCO)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid?
The InChIKey is CGZFWZBSARSTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-7-8-17-10-3-1-9(2-4-10)11(14)5-6-12(15)16/h1-4,13H,5-8H2,(H,15,16).
What are the key properties of 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid?
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82165387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).