2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid

C12H24O2S — CID 81229572

IUPAC2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid
SMILESCCCCC(CC)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H24O2S/c1-5-7-8-10(6-2)9-15-12(3,4)11(13)14/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyRYSLLQWWRUFFMN-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.80
Rot. Bonds8

About 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid

2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid (PubChem CID 81229572) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid
PubChem CID81229572
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid
SMILESCCCCC(CC)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H24O2S/c1-5-7-8-10(6-2)9-15-12(3,4)11(13)14/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyRYSLLQWWRUFFMN-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid (CID 81229572) is 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid is CCCCC(CC)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid?
The InChIKey is RYSLLQWWRUFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-5-7-8-10(6-2)9-15-12(3,4)11(13)14/h10H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid?
2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid has a molecular weight of 232.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 81229572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).