3-hydroxy-5-phenylsulfanylpentanoic acid

C22H28O6S2 — CID 158722238

IUPAC3-hydroxy-5-phenylsulfanylpentanoic acid
SMILESO=C(O)CC(O)CCSc1ccccc1.O=C(O)CC(O)CCSc1ccccc1
InChIInChI=1S/2C11H14O3S/c2*12-9(8-11(13)14)6-7-15-10-4-2-1-3-5-10/h2*1-5,9,12H,6-8H2,(H,13,14)
InChIKeyIKBFAPDMFMYPJB-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.01
Rot. Bonds12

About 3-hydroxy-5-phenylsulfanylpentanoic acid

3-hydroxy-5-phenylsulfanylpentanoic acid (PubChem CID 158722238) has the molecular formula C22H28O6S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 3-hydroxy-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-phenylsulfanylpentanoic acid
PubChem CID158722238
Molecular FormulaC22H28O6S2
Molecular Weight452.59 g/mol
Exact Mass452.13
IUPAC Name3-hydroxy-5-phenylsulfanylpentanoic acid
SMILESO=C(O)CC(O)CCSc1ccccc1.O=C(O)CC(O)CCSc1ccccc1
InChIInChI=1S/2C11H14O3S/c2*12-9(8-11(13)14)6-7-15-10-4-2-1-3-5-10/h2*1-5,9,12H,6-8H2,(H,13,14)
InChIKeyIKBFAPDMFMYPJB-UHFFFAOYSA-N
XLogP4.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenylsulfanylpentanoic acid?
The IUPAC name of 3-hydroxy-5-phenylsulfanylpentanoic acid (CID 158722238) is 3-hydroxy-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 3-hydroxy-5-phenylsulfanylpentanoic acid?
The canonical SMILES for 3-hydroxy-5-phenylsulfanylpentanoic acid is O=C(O)CC(O)CCSc1ccccc1.O=C(O)CC(O)CCSc1ccccc1.
What is the InChIKey of 3-hydroxy-5-phenylsulfanylpentanoic acid?
The InChIKey is IKBFAPDMFMYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O3S/c2*12-9(8-11(13)14)6-7-15-10-4-2-1-3-5-10/h2*1-5,9,12H,6-8H2,(H,13,14).
What are the key properties of 3-hydroxy-5-phenylsulfanylpentanoic acid?
3-hydroxy-5-phenylsulfanylpentanoic acid has a molecular weight of 452.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 158722238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).