3-(5-methoxypentylsulfanyl)propanoic acid

C9H18O3S — CID 57305032

IUPAC3-(5-methoxypentylsulfanyl)propanoic acid
SMILESCOCCCCCSCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-12-6-3-2-4-7-13-8-5-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyCPJGVFXODRLEEQ-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.01
Rot. Bonds9

About 3-(5-methoxypentylsulfanyl)propanoic acid

3-(5-methoxypentylsulfanyl)propanoic acid (PubChem CID 57305032) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(5-methoxypentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxypentylsulfanyl)propanoic acid
PubChem CID57305032
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(5-methoxypentylsulfanyl)propanoic acid
SMILESCOCCCCCSCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-12-6-3-2-4-7-13-8-5-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyCPJGVFXODRLEEQ-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
CID 131881076
CID 131881076
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
4-(7-methoxyheptoxy)butanoic acid
CID 15409527
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
5-(methoxymethylsulfanyl)pentanoic acid
CID 117097917
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxypentylsulfanyl)propanoic acid?
The IUPAC name of 3-(5-methoxypentylsulfanyl)propanoic acid (CID 57305032) is 3-(5-methoxypentylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(5-methoxypentylsulfanyl)propanoic acid?
The canonical SMILES for 3-(5-methoxypentylsulfanyl)propanoic acid is COCCCCCSCCC(=O)O.
What is the InChIKey of 3-(5-methoxypentylsulfanyl)propanoic acid?
The InChIKey is CPJGVFXODRLEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-12-6-3-2-4-7-13-8-5-9(10)11/h2-8H2,1H3,(H,10,11).
What are the key properties of 3-(5-methoxypentylsulfanyl)propanoic acid?
3-(5-methoxypentylsulfanyl)propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxypentylsulfanyl)propanoic acid is sourced from PubChem (CID 57305032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).