2-(2-cyanoethylsulfanyl)acetic acid

C5H7NO2S — CID 55207942

IUPAC2-(2-cyanoethylsulfanyl)acetic acid
SMILESN#CCCSCC(=O)O
InChIInChI=1S/C5H7NO2S/c6-2-1-3-9-4-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyOPTLXQWGBSLYBX-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.72
Rot. Bonds4

About 2-(2-cyanoethylsulfanyl)acetic acid

2-(2-cyanoethylsulfanyl)acetic acid (PubChem CID 55207942) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanyl)acetic acid
PubChem CID55207942
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-(2-cyanoethylsulfanyl)acetic acid
SMILESN#CCCSCC(=O)O
InChIInChI=1S/C5H7NO2S/c6-2-1-3-9-4-5(7)8/h1,3-4H2,(H,7,8)
InChIKeyOPTLXQWGBSLYBX-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 2-(2-cyanoethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-cyanoethylsulfanyl)acetic acid (CID 55207942) is 2-(2-cyanoethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-cyanoethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-cyanoethylsulfanyl)acetic acid is N#CCCSCC(=O)O.
What is the InChIKey of 2-(2-cyanoethylsulfanyl)acetic acid?
The InChIKey is OPTLXQWGBSLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c6-2-1-3-9-4-5(7)8/h1,3-4H2,(H,7,8).
What are the key properties of 2-(2-cyanoethylsulfanyl)acetic acid?
2-(2-cyanoethylsulfanyl)acetic 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 2-(2-cyanoethylsulfanyl)acetic acid is sourced from PubChem (CID 55207942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).