2-acetyloxy-4-methylsulfanylbutanoic acid

C7H12O4S — CID 3074728

IUPAC2-acetyloxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyUTGWZXSWRKCSSY-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.76
Rot. Bonds5

About 2-acetyloxy-4-methylsulfanylbutanoic acid

2-acetyloxy-4-methylsulfanylbutanoic acid (PubChem CID 3074728) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-acetyloxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-methylsulfanylbutanoic acid
PubChem CID3074728
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-acetyloxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyUTGWZXSWRKCSSY-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-acetyloxy-4-methylsulfanylbutanoic acid (CID 3074728) is 2-acetyloxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-acetyloxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-acetyloxy-4-methylsulfanylbutanoic acid is CSCCC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-4-methylsulfanylbutanoic acid?
The InChIKey is UTGWZXSWRKCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-acetyloxy-4-methylsulfanylbutanoic acid?
2-acetyloxy-4-methylsulfanylbutanoic acid has a molecular weight of 192.24 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3074728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).