2-thiocyanatopropanoic acid

C4H5NO2S — CID 55298788

IUPAC2-thiocyanatopropanoic acid
SMILESCC(SC#N)C(=O)O
InChIInChI=1S/C4H5NO2S/c1-3(4(6)7)8-2-5/h3H,1H3,(H,6,7)
InChIKeyQJZIGRDRTMUAAV-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.67
Rot. Bonds2

About 2-thiocyanatopropanoic acid

2-thiocyanatopropanoic acid (PubChem CID 55298788) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 2-thiocyanatopropanoic acid.

Molecular Properties

Compound Name2-thiocyanatopropanoic acid
PubChem CID55298788
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name2-thiocyanatopropanoic acid
SMILESCC(SC#N)C(=O)O
InChIInChI=1S/C4H5NO2S/c1-3(4(6)7)8-2-5/h3H,1H3,(H,6,7)
InChIKeyQJZIGRDRTMUAAV-UHFFFAOYSA-N
XLogP0.67
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-thiocyanatopropanoic acid?
The IUPAC name of 2-thiocyanatopropanoic acid (CID 55298788) is 2-thiocyanatopropanoic acid.
What is the SMILES notation for 2-thiocyanatopropanoic acid?
The canonical SMILES for 2-thiocyanatopropanoic acid is CC(SC#N)C(=O)O.
What is the InChIKey of 2-thiocyanatopropanoic acid?
The InChIKey is QJZIGRDRTMUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c1-3(4(6)7)8-2-5/h3H,1H3,(H,6,7).
What are the key properties of 2-thiocyanatopropanoic acid?
2-thiocyanatopropanoic acid has a molecular weight of 131.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanatopropanoic acid is sourced from PubChem (CID 55298788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).