2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid

C9H18O4S — CID 103377841

IUPAC2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(C)C(C)O)C(=O)O
InChIInChI=1S/C9H18O4S/c1-6(10)7(2)13-8(9(11)12)4-5-14-3/h6-8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyAFOYZVBBNSUDKP-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.98
Rot. Bonds7

About 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid

2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid (PubChem CID 103377841) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid
PubChem CID103377841
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OC(C)C(C)O)C(=O)O
InChIInChI=1S/C9H18O4S/c1-6(10)7(2)13-8(9(11)12)4-5-14-3/h6-8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyAFOYZVBBNSUDKP-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid (CID 103377841) is 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid is CSCCC(OC(C)C(C)O)C(=O)O.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid?
The InChIKey is AFOYZVBBNSUDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-6(10)7(2)13-8(9(11)12)4-5-14-3/h6-8,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid?
2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 103377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).