2-methoxy-4-methylsulfanylbutanoic acid

C6H12O3S — CID 71376312

IUPAC2-methoxy-4-methylsulfanylbutanoic acid
SMILESCOC(CCSC)C(=O)O
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWICHYTQYSBNZQN-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.84
Rot. Bonds5

About 2-methoxy-4-methylsulfanylbutanoic acid

2-methoxy-4-methylsulfanylbutanoic acid (PubChem CID 71376312) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanylbutanoic acid
PubChem CID71376312
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-methoxy-4-methylsulfanylbutanoic acid
SMILESCOC(CCSC)C(=O)O
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWICHYTQYSBNZQN-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-methoxy-4-methylsulfanylbutanoic acid (CID 71376312) is 2-methoxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-methoxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-methoxy-4-methylsulfanylbutanoic acid is COC(CCSC)C(=O)O.
What is the InChIKey of 2-methoxy-4-methylsulfanylbutanoic acid?
The InChIKey is WICHYTQYSBNZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-9-5(6(7)8)3-4-10-2/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-methoxy-4-methylsulfanylbutanoic acid?
2-methoxy-4-methylsulfanylbutanoic acid has a molecular weight of 164.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71376312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).