2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid

C12H16O3S — CID 64661810

IUPAC2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C(C)O)cc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15)
InChIKeyXXQYFXVPYCKVJH-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid

2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid (PubChem CID 64661810) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
PubChem CID64661810
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C(C)O)cc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15)
InChIKeyXXQYFXVPYCKVJH-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
CID 105353049
3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol
CID 66136878
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid (CID 64661810) is 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid is CCC(Sc1ccc(C(C)O)cc1)C(=O)O.
What is the InChIKey of 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is XXQYFXVPYCKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-11(12(14)15)16-10-6-4-9(5-7-10)8(2)13/h4-8,11,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid?
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 64661810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).