2-hydroxy-5-propylsulfanylpentanoic acid

C8H16O3S — CID 88537858

IUPAC2-hydroxy-5-propylsulfanylpentanoic acid
SMILESCCCSCCCC(O)C(=O)O
InChIInChI=1S/C8H16O3S/c1-2-5-12-6-3-4-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyNVTQEBASXZGGMC-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.36
Rot. Bonds7

About 2-hydroxy-5-propylsulfanylpentanoic acid

2-hydroxy-5-propylsulfanylpentanoic acid (PubChem CID 88537858) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-hydroxy-5-propylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-hydroxy-5-propylsulfanylpentanoic acid
PubChem CID88537858
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-hydroxy-5-propylsulfanylpentanoic acid
SMILESCCCSCCCC(O)C(=O)O
InChIInChI=1S/C8H16O3S/c1-2-5-12-6-3-4-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyNVTQEBASXZGGMC-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-propylsulfanylpentanoic acid?
The IUPAC name of 2-hydroxy-5-propylsulfanylpentanoic acid (CID 88537858) is 2-hydroxy-5-propylsulfanylpentanoic acid.
What is the SMILES notation for 2-hydroxy-5-propylsulfanylpentanoic acid?
The canonical SMILES for 2-hydroxy-5-propylsulfanylpentanoic acid is CCCSCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-5-propylsulfanylpentanoic acid?
The InChIKey is NVTQEBASXZGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-5-12-6-3-4-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-hydroxy-5-propylsulfanylpentanoic acid?
2-hydroxy-5-propylsulfanylpentanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-propylsulfanylpentanoic acid is sourced from PubChem (CID 88537858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).