3-(cyanomethylsulfinyl)propanoic acid

C5H7NO3S — CID 54172342

IUPAC3-(cyanomethylsulfinyl)propanoic acid
SMILESN#CCS(=O)CCC(=O)O
InChIInChI=1S/C5H7NO3S/c6-2-4-10(9)3-1-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyOVXFEBWJUWHRLL-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.27
Rot. Bonds4

About 3-(cyanomethylsulfinyl)propanoic acid

3-(cyanomethylsulfinyl)propanoic acid (PubChem CID 54172342) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 3-(cyanomethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfinyl)propanoic acid
PubChem CID54172342
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name3-(cyanomethylsulfinyl)propanoic acid
SMILESN#CCS(=O)CCC(=O)O
InChIInChI=1S/C5H7NO3S/c6-2-4-10(9)3-1-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyOVXFEBWJUWHRLL-UHFFFAOYSA-N
XLogP-0.27
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfinyl)propanoic acid?
The IUPAC name of 3-(cyanomethylsulfinyl)propanoic acid (CID 54172342) is 3-(cyanomethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(cyanomethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(cyanomethylsulfinyl)propanoic acid is N#CCS(=O)CCC(=O)O.
What is the InChIKey of 3-(cyanomethylsulfinyl)propanoic acid?
The InChIKey is OVXFEBWJUWHRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c6-2-4-10(9)3-1-5(7)8/h1,3-4H2,(H,7,8).
What are the key properties of 3-(cyanomethylsulfinyl)propanoic acid?
3-(cyanomethylsulfinyl)propanoic acid has a molecular weight of 161.18 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfinyl)propanoic acid is sourced from PubChem (CID 54172342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).