[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate

C13H6BrNS4 — CID 102299234

IUPAC[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C13H6BrNS4/c14-12-5-3-10(18-12)8-1-2-9(17-8)11-4-6-13(19-11)16-7-15/h1-6H
InChIKeyGSDAWBKQCHQROS-UHFFFAOYSA-N
MW384.37 g/mol
LogP6.54
Rot. Bonds3

About [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate

[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate (PubChem CID 102299234) has the molecular formula C13H6BrNS4 and a molecular weight of 384.37 g/mol. Its IUPAC name is [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate.

Molecular Properties

Compound Name[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate
PubChem CID102299234
Molecular FormulaC13H6BrNS4
Molecular Weight384.37 g/mol
Exact Mass382.86
IUPAC Name[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C13H6BrNS4/c14-12-5-3-10(18-12)8-1-2-9(17-8)11-4-6-13(19-11)16-7-15/h1-6H
InChIKeyGSDAWBKQCHQROS-UHFFFAOYSA-N
XLogP6.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate?
The IUPAC name of [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate (CID 102299234) is [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate.
What is the SMILES notation for [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate?
The canonical SMILES for [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate is N#CSc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate?
The InChIKey is GSDAWBKQCHQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrNS4/c14-12-5-3-10(18-12)8-1-2-9(17-8)11-4-6-13(19-11)16-7-15/h1-6H.
What are the key properties of [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate?
[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate has a molecular weight of 384.37 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate is sourced from PubChem (CID 102299234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).