2-(cyanomethylsulfanyl)propanoic acid

C5H7NO2S — CID 24693505

IUPAC2-(cyanomethylsulfanyl)propanoic acid
SMILESCC(SCC#N)C(=O)O
InChIInChI=1S/C5H7NO2S/c1-4(5(7)8)9-3-2-6/h4H,3H2,1H3,(H,7,8)
InChIKeyNNGZZTSDUDFMEM-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.72
Rot. Bonds3

About 2-(cyanomethylsulfanyl)propanoic acid

2-(cyanomethylsulfanyl)propanoic acid (PubChem CID 24693505) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)propanoic acid
PubChem CID24693505
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-(cyanomethylsulfanyl)propanoic acid
SMILESCC(SCC#N)C(=O)O
InChIInChI=1S/C5H7NO2S/c1-4(5(7)8)9-3-2-6/h4H,3H2,1H3,(H,7,8)
InChIKeyNNGZZTSDUDFMEM-UHFFFAOYSA-N
XLogP0.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

2-[(Cyanomethyl)sulfanyl]acetic acid
CID 12774323
2-((2-Cyanoethyl)sulfanyl)acetic acid
CID 55207942
Thiocyanopropionic acid
CID 55298788
3-Thiocyanatopropanoic acid
CID 637655
2-(1-Cyanoethylsulfanyl)butanoic acid
CID 19078193
3-(2-Cyanoethylthio)propionic acid
CID 20525116
2-(Cyanomethylsulfinyl)propanoic acid
CID 23335761
3-(Cyanomethylsulfanyl)propanoic acid
CID 24708056
3-(Cyanomethylsulfinyl)propanoic acid
CID 54172342
2-(1-Cyanoethylsulfanyl)acetic acid
CID 60625445
2-(Cyanomethylsulfanyl)butanoic acid
CID 82180605
4-(Cyanomethylsulfanyl)butanoic acid
CID 82180884

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)propanoic acid?
The IUPAC name of 2-(cyanomethylsulfanyl)propanoic acid (CID 24693505) is 2-(cyanomethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(cyanomethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(cyanomethylsulfanyl)propanoic acid is CC(SCC#N)C(=O)O.
What is the InChIKey of 2-(cyanomethylsulfanyl)propanoic acid?
The InChIKey is NNGZZTSDUDFMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-4(5(7)8)9-3-2-6/h4H,3H2,1H3,(H,7,8).
What are the key properties of 2-(cyanomethylsulfanyl)propanoic acid?
2-(cyanomethylsulfanyl)propanoic acid has a molecular weight of 145.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)propanoic acid is sourced from PubChem (CID 24693505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).