3-(3-methoxypropylsulfanyl)propanoic acid

C7H14O3S — CID 60779029

IUPAC3-(3-methoxypropylsulfanyl)propanoic acid
SMILESCOCCCSCCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-4-2-5-11-6-3-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyHVSMNIZJJFWSCH-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.23
Rot. Bonds7

About 3-(3-methoxypropylsulfanyl)propanoic acid

3-(3-methoxypropylsulfanyl)propanoic acid (PubChem CID 60779029) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)propanoic acid
PubChem CID60779029
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-(3-methoxypropylsulfanyl)propanoic acid
SMILESCOCCCSCCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-4-2-5-11-6-3-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyHVSMNIZJJFWSCH-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.23
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-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
5-(methoxymethylsulfanyl)pentanoic acid
CID 117097917
CID 131881076
CID 131881076
4-(3-methoxypropoxy)butanoic acid
CID 60918159

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)propanoic acid?
The IUPAC name of 3-(3-methoxypropylsulfanyl)propanoic acid (CID 60779029) is 3-(3-methoxypropylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)propanoic acid is COCCCSCCC(=O)O.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)propanoic acid?
The InChIKey is HVSMNIZJJFWSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-4-2-5-11-6-3-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 3-(3-methoxypropylsulfanyl)propanoic acid?
3-(3-methoxypropylsulfanyl)propanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 60779029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).