3-thiocyanatopropanoic acid

C4H5NO2S — CID 637655

IUPAC3-thiocyanatopropanoic acid
SMILESN#CSCCC(=O)O
InChIInChI=1S/C4H5NO2S/c5-3-8-2-1-4(6)7/h1-2H2,(H,6,7)
InChIKeyABDOIYJHFUQAMZ-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.68
Rot. Bonds3

About 3-thiocyanatopropanoic acid

3-thiocyanatopropanoic acid (PubChem CID 637655) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 3-thiocyanatopropanoic acid.

Molecular Properties

Compound Name3-thiocyanatopropanoic acid
PubChem CID637655
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name3-thiocyanatopropanoic acid
SMILESN#CSCCC(=O)O
InChIInChI=1S/C4H5NO2S/c5-3-8-2-1-4(6)7/h1-2H2,(H,6,7)
InChIKeyABDOIYJHFUQAMZ-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-thiocyanatopropanoic acid?
The IUPAC name of 3-thiocyanatopropanoic acid (CID 637655) is 3-thiocyanatopropanoic acid.
What is the SMILES notation for 3-thiocyanatopropanoic acid?
The canonical SMILES for 3-thiocyanatopropanoic acid is N#CSCCC(=O)O.
What is the InChIKey of 3-thiocyanatopropanoic acid?
The InChIKey is ABDOIYJHFUQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c5-3-8-2-1-4(6)7/h1-2H2,(H,6,7).
What are the key properties of 3-thiocyanatopropanoic acid?
3-thiocyanatopropanoic acid has a molecular weight of 131.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiocyanatopropanoic acid is sourced from PubChem (CID 637655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).