3-(4-oxooctan-2-ylsulfanyl)propanoic acid

C11H20O3S — CID 146278131

IUPAC3-(4-oxooctan-2-ylsulfanyl)propanoic acid
SMILESCCCCC(=O)CC(C)SCCC(=O)O
InChIInChI=1S/C11H20O3S/c1-3-4-5-10(12)8-9(2)15-7-6-11(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAYWPDKIHDJBDDS-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.73
Rot. Bonds9

About 3-(4-oxooctan-2-ylsulfanyl)propanoic acid

3-(4-oxooctan-2-ylsulfanyl)propanoic acid (PubChem CID 146278131) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-(4-oxooctan-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxooctan-2-ylsulfanyl)propanoic acid
PubChem CID146278131
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-(4-oxooctan-2-ylsulfanyl)propanoic acid
SMILESCCCCC(=O)CC(C)SCCC(=O)O
InChIInChI=1S/C11H20O3S/c1-3-4-5-10(12)8-9(2)15-7-6-11(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAYWPDKIHDJBDDS-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 88902639
3-butan-2-ylsulfanylpropanoic acid
CID 560596
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3-methylbutanoic acid;pentanoic acid
CID 87150377
2-aminooctan-4-one
CID 116555826
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625
CID 159436476
CID 159436476
lanthanum;pentanoic acid
CID 88604988
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxooctan-2-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(4-oxooctan-2-ylsulfanyl)propanoic acid (CID 146278131) is 3-(4-oxooctan-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(4-oxooctan-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(4-oxooctan-2-ylsulfanyl)propanoic acid is CCCCC(=O)CC(C)SCCC(=O)O.
What is the InChIKey of 3-(4-oxooctan-2-ylsulfanyl)propanoic acid?
The InChIKey is AYWPDKIHDJBDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-4-5-10(12)8-9(2)15-7-6-11(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-oxooctan-2-ylsulfanyl)propanoic acid?
3-(4-oxooctan-2-ylsulfanyl)propanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxooctan-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 146278131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).