(2R)-2-acetyloxy-4-methylsulfanylbutanoic acid

C7H12O4S — CID 10954386

IUPAC(2R)-2-acetyloxy-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](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)/t6-/m1/s1
InChIKeyUTGWZXSWRKCSSY-ZCFIWIBFSA-N
MW192.24 g/mol
LogP0.76
Rot. Bonds5

About (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid

(2R)-2-acetyloxy-4-methylsulfanylbutanoic acid (PubChem CID 10954386) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-4-methylsulfanylbutanoic acid
PubChem CID10954386
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(2R)-2-acetyloxy-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](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)/t6-/m1/s1
InChIKeyUTGWZXSWRKCSSY-ZCFIWIBFSA-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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Related Compounds

alpha-Hydroxy-gamma-methylmercaptobutyric acid
CID 11427
4-(Dimethylsulfaniumyl)-2-hydroxybutanoate
CID 22598571
(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
Propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10130325
(2R)-2-hydroxy-4-(methylsulfanyl)butanoate
CID 38988827
2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
CID 3074728
Desmeninol, (S)-
CID 9898876
Ethyl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10397359
2-Methoxy-4-(methylsulfanyl)butanoic acid
CID 71376312
Methyl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10261421
2-Methoxy-3-(methylsulfanyl)propanoic acid
CID 86664688
2-Hydroxy-4-methylsulfanylbutanoate
CID 21262170

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid (CID 10954386) is (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid is CSCC[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid?
The InChIKey is UTGWZXSWRKCSSY-ZCFIWIBFSA-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)/t6-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid?
(2R)-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 (2R)-2-acetyloxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10954386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).