2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid

C8H14O5S — CID 87753702

IUPAC2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(=O)C(C)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-5(9)8(12)13-6(7(10)11)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyPAWYTXJHEQRFFS-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.12
Rot. Bonds6

About 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid

2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid (PubChem CID 87753702) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
PubChem CID87753702
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(=O)C(C)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-5(9)8(12)13-6(7(10)11)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyPAWYTXJHEQRFFS-UHFFFAOYSA-N
XLogP0.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
CID 87754457
3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
CID 87816206
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
2-(3-hydroxybutan-2-yloxy)-5-methylsulfanylpentanoic acid
CID 103377975
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid (CID 87753702) is 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid is CSCCC(OC(=O)C(C)O)C(=O)O.
What is the InChIKey of 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid?
The InChIKey is PAWYTXJHEQRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-5(9)8(12)13-6(7(10)11)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid?
2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid has a molecular weight of 222.26 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87753702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).