3-octylsulfinylbutanoic acid

C12H24O3S — CID 66114161

IUPAC3-octylsulfinylbutanoic acid
SMILESCCCCCCCCS(=O)C(C)CC(=O)O
InChIInChI=1S/C12H24O3S/c1-3-4-5-6-7-8-9-16(15)11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyDWXJJJGCQUSSPH-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.96
Rot. Bonds10

About 3-octylsulfinylbutanoic acid

3-octylsulfinylbutanoic acid (PubChem CID 66114161) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-octylsulfinylbutanoic acid.

Molecular Properties

Compound Name3-octylsulfinylbutanoic acid
PubChem CID66114161
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-octylsulfinylbutanoic acid
SMILESCCCCCCCCS(=O)C(C)CC(=O)O
InChIInChI=1S/C12H24O3S/c1-3-4-5-6-7-8-9-16(15)11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyDWXJJJGCQUSSPH-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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Related Compounds

3-methyl-2-nonylsulfinylbutanoic acid
CID 105355808
2-heptylsulfinylpropan-1-amine
CID 81186656
2-nonylsulfinylpropan-1-amine
CID 81187131
1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441
3-(2-methoxyethylsulfinyl)butanoic acid
CID 61301794
2-octylsulfinylbutanoic acid
CID 105355416
3-methylnonadecanoic acid
CID 13392624
3-sulfanylhenicosanoic acid
CID 57128835
(3S)-3-methylhexadecanoic acid
CID 54227409
3-tridecylsulfinyldecan-2-ol
CID 173314811
3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115959
3-methyloctanoic acid
CID 5312327

Frequently Asked Questions

What is the IUPAC name of 3-octylsulfinylbutanoic acid?
The IUPAC name of 3-octylsulfinylbutanoic acid (CID 66114161) is 3-octylsulfinylbutanoic acid.
What is the SMILES notation for 3-octylsulfinylbutanoic acid?
The canonical SMILES for 3-octylsulfinylbutanoic acid is CCCCCCCCS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-octylsulfinylbutanoic acid?
The InChIKey is DWXJJJGCQUSSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-4-5-6-7-8-9-16(15)11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 3-octylsulfinylbutanoic acid?
3-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 3-octylsulfinylbutanoic acid is sourced from PubChem (CID 66114161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).