3-hydroxy-6-propylsulfanylhexanoic acid

C9H18O3S — CID 78063013

IUPAC3-hydroxy-6-propylsulfanylhexanoic acid
SMILESCCCSCCCC(O)CC(=O)O
InChIInChI=1S/C9H18O3S/c1-2-5-13-6-3-4-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyRHSMYMVNMUQOFG-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.75
Rot. Bonds8

About 3-hydroxy-6-propylsulfanylhexanoic acid

3-hydroxy-6-propylsulfanylhexanoic acid (PubChem CID 78063013) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-hydroxy-6-propylsulfanylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-6-propylsulfanylhexanoic acid
PubChem CID78063013
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-hydroxy-6-propylsulfanylhexanoic acid
SMILESCCCSCCCC(O)CC(=O)O
InChIInChI=1S/C9H18O3S/c1-2-5-13-6-3-4-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyRHSMYMVNMUQOFG-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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Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
S-ethyl (3R)-3-hydroxyheptanethioate
CID 134992690
(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
CID 135056987
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-propylsulfanylhexanoic acid?
The IUPAC name of 3-hydroxy-6-propylsulfanylhexanoic acid (CID 78063013) is 3-hydroxy-6-propylsulfanylhexanoic acid.
What is the SMILES notation for 3-hydroxy-6-propylsulfanylhexanoic acid?
The canonical SMILES for 3-hydroxy-6-propylsulfanylhexanoic acid is CCCSCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-6-propylsulfanylhexanoic acid?
The InChIKey is RHSMYMVNMUQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-5-13-6-3-4-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-6-propylsulfanylhexanoic acid?
3-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 3-hydroxy-6-propylsulfanylhexanoic acid is sourced from PubChem (CID 78063013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).