2-(cyanomethylsulfanyl)acetic acid

C4H5NO2S — CID 12774323

IUPAC2-(cyanomethylsulfanyl)acetic acid
SMILESN#CCSCC(=O)O
InChIInChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
InChIKeyJRRFRAHROZUYJH-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.33
Rot. Bonds3

About 2-(cyanomethylsulfanyl)acetic acid

2-(cyanomethylsulfanyl)acetic acid (PubChem CID 12774323) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)acetic acid
PubChem CID12774323
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name2-(cyanomethylsulfanyl)acetic acid
SMILESN#CCSCC(=O)O
InChIInChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
InChIKeyJRRFRAHROZUYJH-UHFFFAOYSA-N
XLogP0.33
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.33
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-(cyanomethylsulfanyl)acetic acid?
The IUPAC name of 2-(cyanomethylsulfanyl)acetic acid (CID 12774323) is 2-(cyanomethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(cyanomethylsulfanyl)acetic acid?
The canonical SMILES for 2-(cyanomethylsulfanyl)acetic acid is N#CCSCC(=O)O.
What is the InChIKey of 2-(cyanomethylsulfanyl)acetic acid?
The InChIKey is JRRFRAHROZUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7).
What are the key properties of 2-(cyanomethylsulfanyl)acetic acid?
2-(cyanomethylsulfanyl)acetic acid has a molecular weight of 131.16 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)acetic acid is sourced from PubChem (CID 12774323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).