2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid

C7H14O4S — CID 83224720

IUPAC2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OCCO)C(=O)O
InChIInChI=1S/C7H14O4S/c1-12-5-2-6(7(9)10)11-4-3-8/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyUWXQSHOBUNALEZ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.20
Rot. Bonds7

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

2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid (PubChem CID 83224720) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
PubChem CID83224720
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OCCO)C(=O)O
InChIInChI=1S/C7H14O4S/c1-12-5-2-6(7(9)10)11-4-3-8/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyUWXQSHOBUNALEZ-UHFFFAOYSA-N
XLogP0.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
2-(2-hydroxyethoxy)-3-methoxypropanoic acid
CID 168724097
3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
CID 87816206
2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
CID 87753702
3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
CID 87754457
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
3-hydroxy-2-propoxypropanoic acid
CID 87915368
2-methoxy-5-methylsulfanylpentanoic acid
CID 103090629
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-2-(2-methylsulfanylethoxy)propanoic acid
CID 104875904
4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate
CID 159686152

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid (CID 83224720) is 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid is CSCCC(OCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid?
The InChIKey is UWXQSHOBUNALEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-12-5-2-6(7(9)10)11-4-3-8/h6,8H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid?
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 83224720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).