2-iodoethenyl thiocyanate

C3H2INS — CID 71321774

IUPAC2-iodoethenyl thiocyanate
SMILESN#CSC=CI
InChIInChI=1S/C3H2INS/c4-1-2-6-3-5/h1-2H
InChIKeyKWWWFBPFOBWJBE-UHFFFAOYSA-N
MW211.03 g/mol
LogP2.11
Rot. Bonds1

About 2-iodoethenyl thiocyanate

2-iodoethenyl thiocyanate (PubChem CID 71321774) has the molecular formula C3H2INS and a molecular weight of 211.03 g/mol. Its IUPAC name is 2-iodoethenyl thiocyanate.

Molecular Properties

Compound Name2-iodoethenyl thiocyanate
PubChem CID71321774
Molecular FormulaC3H2INS
Molecular Weight211.03 g/mol
Exact Mass210.90
IUPAC Name2-iodoethenyl thiocyanate
SMILESN#CSC=CI
InChIInChI=1S/C3H2INS/c4-1-2-6-3-5/h1-2H
InChIKeyKWWWFBPFOBWJBE-UHFFFAOYSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethenyl thiocyanate?
The IUPAC name of 2-iodoethenyl thiocyanate (CID 71321774) is 2-iodoethenyl thiocyanate.
What is the SMILES notation for 2-iodoethenyl thiocyanate?
The canonical SMILES for 2-iodoethenyl thiocyanate is N#CSC=CI.
What is the InChIKey of 2-iodoethenyl thiocyanate?
The InChIKey is KWWWFBPFOBWJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2INS/c4-1-2-6-3-5/h1-2H.
What are the key properties of 2-iodoethenyl thiocyanate?
2-iodoethenyl thiocyanate has a molecular weight of 211.03 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethenyl thiocyanate is sourced from PubChem (CID 71321774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).