2-(cyanomethylsulfinyl)propanoic acid

C5H7NO3S — CID 23335761

IUPAC2-(cyanomethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CC#N
InChIInChI=1S/C5H7NO3S/c1-4(5(7)8)10(9)3-2-6/h4H,3H2,1H3,(H,7,8)
InChIKeyICTQIMTURGUTDQ-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.27
Rot. Bonds3

About 2-(cyanomethylsulfinyl)propanoic acid

2-(cyanomethylsulfinyl)propanoic acid (PubChem CID 23335761) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-(cyanomethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfinyl)propanoic acid
PubChem CID23335761
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name2-(cyanomethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CC#N
InChIInChI=1S/C5H7NO3S/c1-4(5(7)8)10(9)3-2-6/h4H,3H2,1H3,(H,7,8)
InChIKeyICTQIMTURGUTDQ-UHFFFAOYSA-N
XLogP-0.27
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2-(cyanomethylsulfinyl)propanoic acid?
The IUPAC name of 2-(cyanomethylsulfinyl)propanoic acid (CID 23335761) is 2-(cyanomethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(cyanomethylsulfinyl)propanoic acid?
The canonical SMILES for 2-(cyanomethylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CC#N.
What is the InChIKey of 2-(cyanomethylsulfinyl)propanoic acid?
The InChIKey is ICTQIMTURGUTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-4(5(7)8)10(9)3-2-6/h4H,3H2,1H3,(H,7,8).
What are the key properties of 2-(cyanomethylsulfinyl)propanoic acid?
2-(cyanomethylsulfinyl)propanoic acid has a molecular weight of 161.18 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfinyl)propanoic acid is sourced from PubChem (CID 23335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).