2-hydroxy-6-propylsulfanylhexanoic acid

C9H18O3S — CID 87148018

IUPAC2-hydroxy-6-propylsulfanylhexanoic acid
SMILESCCCSCCCCC(O)C(=O)O
InChIInChI=1S/C9H18O3S/c1-2-6-13-7-4-3-5-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyDMTHSEJJMXPNPZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.75
Rot. Bonds8

About 2-hydroxy-6-propylsulfanylhexanoic acid

2-hydroxy-6-propylsulfanylhexanoic acid (PubChem CID 87148018) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-hydroxy-6-propylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-hydroxy-6-propylsulfanylhexanoic acid
PubChem CID87148018
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-hydroxy-6-propylsulfanylhexanoic acid
SMILESCCCSCCCCC(O)C(=O)O
InChIInChI=1S/C9H18O3S/c1-2-6-13-7-4-3-5-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyDMTHSEJJMXPNPZ-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.75
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-6-propylsulfanylhexanoic acid?
The IUPAC name of 2-hydroxy-6-propylsulfanylhexanoic acid (CID 87148018) is 2-hydroxy-6-propylsulfanylhexanoic acid.
What is the SMILES notation for 2-hydroxy-6-propylsulfanylhexanoic acid?
The canonical SMILES for 2-hydroxy-6-propylsulfanylhexanoic acid is CCCSCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-6-propylsulfanylhexanoic acid?
The InChIKey is DMTHSEJJMXPNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-6-13-7-4-3-5-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-hydroxy-6-propylsulfanylhexanoic acid?
2-hydroxy-6-propylsulfanylhexanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-propylsulfanylhexanoic acid is sourced from PubChem (CID 87148018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).