2-octylsulfinylbutanoic acid

C12H24O3S — CID 105355416

IUPAC2-octylsulfinylbutanoic acid
SMILESCCCCCCCCS(=O)C(CC)C(=O)O
InChIInChI=1S/C12H24O3S/c1-3-5-6-7-8-9-10-16(15)11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyGDHOYNKHRKICBK-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.96
Rot. Bonds10

About 2-octylsulfinylbutanoic acid

2-octylsulfinylbutanoic acid (PubChem CID 105355416) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-octylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-octylsulfinylbutanoic acid
PubChem CID105355416
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name2-octylsulfinylbutanoic acid
SMILESCCCCCCCCS(=O)C(CC)C(=O)O
InChIInChI=1S/C12H24O3S/c1-3-5-6-7-8-9-10-16(15)11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyGDHOYNKHRKICBK-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octylsulfinylbutanoic acid?
The IUPAC name of 2-octylsulfinylbutanoic acid (CID 105355416) is 2-octylsulfinylbutanoic acid.
What is the SMILES notation for 2-octylsulfinylbutanoic acid?
The canonical SMILES for 2-octylsulfinylbutanoic acid is CCCCCCCCS(=O)C(CC)C(=O)O.
What is the InChIKey of 2-octylsulfinylbutanoic acid?
The InChIKey is GDHOYNKHRKICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-5-6-7-8-9-10-16(15)11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 2-octylsulfinylbutanoic acid?
2-octylsulfinylbutanoic acid has a molecular weight of 248.39 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfinylbutanoic acid is sourced from PubChem (CID 105355416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).