3-(cyanomethylsulfanyl)propanoic acid

C5H7NO2S — CID 24708056

IUPAC3-(cyanomethylsulfanyl)propanoic acid
SMILESN#CCSCCC(=O)O
InChIInChI=1S/C5H7NO2S/c6-2-4-9-3-1-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyMYSJSGFJSYMBKD-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.72
Rot. Bonds4

About 3-(cyanomethylsulfanyl)propanoic acid

3-(cyanomethylsulfanyl)propanoic acid (PubChem CID 24708056) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)propanoic acid
PubChem CID24708056
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name3-(cyanomethylsulfanyl)propanoic acid
SMILESN#CCSCCC(=O)O
InChIInChI=1S/C5H7NO2S/c6-2-4-9-3-1-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyMYSJSGFJSYMBKD-UHFFFAOYSA-N
XLogP0.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(cyanomethylsulfanyl)propanoic acid?
The IUPAC name of 3-(cyanomethylsulfanyl)propanoic acid (CID 24708056) is 3-(cyanomethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(cyanomethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(cyanomethylsulfanyl)propanoic acid is N#CCSCCC(=O)O.
What is the InChIKey of 3-(cyanomethylsulfanyl)propanoic acid?
The InChIKey is MYSJSGFJSYMBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c6-2-4-9-3-1-5(7)8/h1,3-4H2,(H,7,8).
What are the key properties of 3-(cyanomethylsulfanyl)propanoic acid?
3-(cyanomethylsulfanyl)propanoic acid has a molecular weight of 145.18 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)propanoic acid is sourced from PubChem (CID 24708056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).