1H-pyrrol-2-yl thiocyanate

C5H4N2S — CID 12674760

IUPAC1H-pyrrol-2-yl thiocyanate
SMILESN#CSc1ccc[nH]1
InChIInChI=1S/C5H4N2S/c6-4-8-5-2-1-3-7-5/h1-3,7H
InChIKeyHFULIPRJFZSFOB-UHFFFAOYSA-N
MW124.17 g/mol
LogP1.59
Rot. Bonds1

About 1H-pyrrol-2-yl thiocyanate

1H-pyrrol-2-yl thiocyanate (PubChem CID 12674760) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is 1H-pyrrol-2-yl thiocyanate.

Molecular Properties

Compound Name1H-pyrrol-2-yl thiocyanate
PubChem CID12674760
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Name1H-pyrrol-2-yl thiocyanate
SMILESN#CSc1ccc[nH]1
InChIInChI=1S/C5H4N2S/c6-4-8-5-2-1-3-7-5/h1-3,7H
InChIKeyHFULIPRJFZSFOB-UHFFFAOYSA-N
XLogP1.59
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1H-pyrrol-2-yl thiocyanate?
The IUPAC name of 1H-pyrrol-2-yl thiocyanate (CID 12674760) is 1H-pyrrol-2-yl thiocyanate.
What is the SMILES notation for 1H-pyrrol-2-yl thiocyanate?
The canonical SMILES for 1H-pyrrol-2-yl thiocyanate is N#CSc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-yl thiocyanate?
The InChIKey is HFULIPRJFZSFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c6-4-8-5-2-1-3-7-5/h1-3,7H.
What are the key properties of 1H-pyrrol-2-yl thiocyanate?
1H-pyrrol-2-yl thiocyanate has a molecular weight of 124.17 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl thiocyanate is sourced from PubChem (CID 12674760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).