3-hydroxy-4-phenylsulfanylpentanoic acid

C11H14O3S — CID 142656937

IUPAC3-hydroxy-4-phenylsulfanylpentanoic acid
SMILESCC(Sc1ccccc1)C(O)CC(=O)O
InChIInChI=1S/C11H14O3S/c1-8(10(12)7-11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)
InChIKeyIEZCESVJTISRSJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.00
Rot. Bonds5

About 3-hydroxy-4-phenylsulfanylpentanoic acid

3-hydroxy-4-phenylsulfanylpentanoic acid (PubChem CID 142656937) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-hydroxy-4-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-phenylsulfanylpentanoic acid
PubChem CID142656937
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-hydroxy-4-phenylsulfanylpentanoic acid
SMILESCC(Sc1ccccc1)C(O)CC(=O)O
InChIInChI=1S/C11H14O3S/c1-8(10(12)7-11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)
InChIKeyIEZCESVJTISRSJ-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
5-phenylsulfanylhexan-3-one
CID 11275800
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
2-hydroxyacetic acid;2-hydroxy-2-phenylsulfanylacetic acid
CID 67936017
methyl 3-phenylsulfanylbutanoate
CID 10750953
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2S)-2-phenylsulfanylpropanoate
CID 7127744
3-phenylsulfanylbutane-1,2,4-triol
CID 54001701
3-phenylsulfanylbutanehydrazide
CID 63582257
(2S,3S)-4-diphenylphosphoryl-3-phenylsulfanylbutan-2-ol
CID 10091303

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenylsulfanylpentanoic acid?
The IUPAC name of 3-hydroxy-4-phenylsulfanylpentanoic acid (CID 142656937) is 3-hydroxy-4-phenylsulfanylpentanoic acid.
What is the SMILES notation for 3-hydroxy-4-phenylsulfanylpentanoic acid?
The canonical SMILES for 3-hydroxy-4-phenylsulfanylpentanoic acid is CC(Sc1ccccc1)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-phenylsulfanylpentanoic acid?
The InChIKey is IEZCESVJTISRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(10(12)7-11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14).
What are the key properties of 3-hydroxy-4-phenylsulfanylpentanoic acid?
3-hydroxy-4-phenylsulfanylpentanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenylsulfanylpentanoic acid is sourced from PubChem (CID 142656937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).