2-[methoxy(methylsulfanyl)methyl]butanoic acid

C7H14O3S — CID 87170245

IUPAC2-[methoxy(methylsulfanyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(OC)SC
InChIInChI=1S/C7H14O3S/c1-4-5(6(8)9)7(10-2)11-3/h5,7H,4H2,1-3H3,(H,8,9)
InChIKeyDKGSWVWXNYEDPI-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.43
Rot. Bonds5

About 2-[methoxy(methylsulfanyl)methyl]butanoic acid

2-[methoxy(methylsulfanyl)methyl]butanoic acid (PubChem CID 87170245) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-[methoxy(methylsulfanyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[methoxy(methylsulfanyl)methyl]butanoic acid
PubChem CID87170245
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-[methoxy(methylsulfanyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(OC)SC
InChIInChI=1S/C7H14O3S/c1-4-5(6(8)9)7(10-2)11-3/h5,7H,4H2,1-3H3,(H,8,9)
InChIKeyDKGSWVWXNYEDPI-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(methylsulfanyl)methyl]butanoic acid?
The IUPAC name of 2-[methoxy(methylsulfanyl)methyl]butanoic acid (CID 87170245) is 2-[methoxy(methylsulfanyl)methyl]butanoic acid.
What is the SMILES notation for 2-[methoxy(methylsulfanyl)methyl]butanoic acid?
The canonical SMILES for 2-[methoxy(methylsulfanyl)methyl]butanoic acid is CCC(C(=O)O)C(OC)SC.
What is the InChIKey of 2-[methoxy(methylsulfanyl)methyl]butanoic acid?
The InChIKey is DKGSWVWXNYEDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-5(6(8)9)7(10-2)11-3/h5,7H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-[methoxy(methylsulfanyl)methyl]butanoic acid?
2-[methoxy(methylsulfanyl)methyl]butanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(methylsulfanyl)methyl]butanoic acid is sourced from PubChem (CID 87170245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).