2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid

C13H26O3S — CID 105355823

IUPAC2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
SMILESCCCCC(CC)CS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H26O3S/c1-5-7-8-11(6-2)9-17(16)12(10(3)4)13(14)15/h10-12H,5-9H2,1-4H3,(H,14,15)
InChIKeyIRWZJNKBAPTFGZ-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.06
Rot. Bonds9

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

2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid (PubChem CID 105355823) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
PubChem CID105355823
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
SMILESCCCCC(CC)CS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H26O3S/c1-5-7-8-11(6-2)9-17(16)12(10(3)4)13(14)15/h10-12H,5-9H2,1-4H3,(H,14,15)
InChIKeyIRWZJNKBAPTFGZ-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-nonylsulfinylbutanoic acid
CID 105355808
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
7-ethylundecan-3-one
CID 64522719
(2S)-2-(3-ethylheptanoylamino)propanoic acid
CID 119238553
1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium
CID 172726244
(2-ethylhexylamino)carbamic acid
CID 151602670
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid (CID 105355823) is 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid is CCCCC(CC)CS(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid?
The InChIKey is IRWZJNKBAPTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-5-7-8-11(6-2)9-17(16)12(10(3)4)13(14)15/h10-12H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid?
2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid has a molecular weight of 262.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid is sourced from PubChem (CID 105355823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).