(3-bromothiophen-2-yl) thiocyanate

C5H2BrNS2 — CID 5304788

IUPAC(3-bromothiophen-2-yl) thiocyanate
SMILESN#CSc1sccc1Br
InChIInChI=1S/C5H2BrNS2/c6-4-1-2-8-5(4)9-3-7/h1-2H
InChIKeyVCKYJQYWLVMAJT-UHFFFAOYSA-N
MW220.12 g/mol
LogP3.08
Rot. Bonds1

About (3-bromothiophen-2-yl) thiocyanate

(3-bromothiophen-2-yl) thiocyanate (PubChem CID 5304788) has the molecular formula C5H2BrNS2 and a molecular weight of 220.12 g/mol. Its IUPAC name is (3-bromothiophen-2-yl) thiocyanate.

Molecular Properties

Compound Name(3-bromothiophen-2-yl) thiocyanate
PubChem CID5304788
Molecular FormulaC5H2BrNS2
Molecular Weight220.12 g/mol
Exact Mass218.88
IUPAC Name(3-bromothiophen-2-yl) thiocyanate
SMILESN#CSc1sccc1Br
InChIInChI=1S/C5H2BrNS2/c6-4-1-2-8-5(4)9-3-7/h1-2H
InChIKeyVCKYJQYWLVMAJT-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 (3-bromothiophen-2-yl) thiocyanate?
The IUPAC name of (3-bromothiophen-2-yl) thiocyanate (CID 5304788) is (3-bromothiophen-2-yl) thiocyanate.
What is the SMILES notation for (3-bromothiophen-2-yl) thiocyanate?
The canonical SMILES for (3-bromothiophen-2-yl) thiocyanate is N#CSc1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl) thiocyanate?
The InChIKey is VCKYJQYWLVMAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrNS2/c6-4-1-2-8-5(4)9-3-7/h1-2H.
What are the key properties of (3-bromothiophen-2-yl) thiocyanate?
(3-bromothiophen-2-yl) thiocyanate has a molecular weight of 220.12 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl) thiocyanate is sourced from PubChem (CID 5304788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).