2-methoxy-5-methylsulfanylpentanoic acid

C7H14O3S — CID 103090629

IUPAC2-methoxy-5-methylsulfanylpentanoic acid
SMILESCOC(CCCSC)C(=O)O
InChIInChI=1S/C7H14O3S/c1-10-6(7(8)9)4-3-5-11-2/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyYBQOFWDJKOJDGQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.23
Rot. Bonds6

About 2-methoxy-5-methylsulfanylpentanoic acid

2-methoxy-5-methylsulfanylpentanoic acid (PubChem CID 103090629) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methoxy-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-methoxy-5-methylsulfanylpentanoic acid
PubChem CID103090629
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methoxy-5-methylsulfanylpentanoic acid
SMILESCOC(CCCSC)C(=O)O
InChIInChI=1S/C7H14O3S/c1-10-6(7(8)9)4-3-5-11-2/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyYBQOFWDJKOJDGQ-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2,7-dimethoxyoctanedioic acid
CID 22717305
2-(3-hydroxybutan-2-yloxy)-5-methylsulfanylpentanoic acid
CID 103377975
(2S)-2-methoxyhexanoic acid
CID 129373931
5-amino-2-methoxypentanoic acid;hydrochloride
CID 160515650
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799
(2S,3R)-3-amino-2-methoxy-5-methylsulfanylpentanoic acid
CID 166684315
(2S)-2-methoxy-5-methylhexanoic acid
CID 158935693
(2R)-4-amino-2-methoxybutanoic acid
CID 124508923
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-methoxy-5-methylsulfanylpentanoic acid (CID 103090629) is 2-methoxy-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-methoxy-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-methoxy-5-methylsulfanylpentanoic acid is COC(CCCSC)C(=O)O.
What is the InChIKey of 2-methoxy-5-methylsulfanylpentanoic acid?
The InChIKey is YBQOFWDJKOJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-6(7(8)9)4-3-5-11-2/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-methoxy-5-methylsulfanylpentanoic acid?
2-methoxy-5-methylsulfanylpentanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 103090629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).