2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid

C9H18O4S — CID 105355924

IUPAC2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid
SMILESCOC(C)CS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H18O4S/c1-6(2)8(9(10)11)14(12)5-7(3)13-4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyQVBFXMNYQYSXGU-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.88
Rot. Bonds6

About 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid

2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid (PubChem CID 105355924) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid
PubChem CID105355924
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid
SMILESCOC(C)CS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H18O4S/c1-6(2)8(9(10)11)14(12)5-7(3)13-4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyQVBFXMNYQYSXGU-UHFFFAOYSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
CID 105355823
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
(3S)-3-methoxybutanoic acid
CID 51374275
3-methyl-2-(2-morpholin-4-ylethylsulfinyl)butanoic acid
CID 105355961
2-amino-4-methoxypentanoic acid
CID 21255646
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
CID 105355713
3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
CID 105355817
2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355942
(4R)-4-methoxypentan-2-one
CID 10749159
2-ethoxy-2-(2-methoxypropoxy)acetic acid
CID 57284708
2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid (CID 105355924) is 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid is COC(C)CS(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid?
The InChIKey is QVBFXMNYQYSXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-6(2)8(9(10)11)14(12)5-7(3)13-4/h6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid?
2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid is sourced from PubChem (CID 105355924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).