5-bromo-2-(isocyanomethyl)-1-benzothiophene

C10H6BrNS — CID 83488426

IUPAC5-bromo-2-(isocyanomethyl)-1-benzothiophene
SMILES[C-]#[N+]Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H6BrNS/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5H,6H2
InChIKeyRKEATEZKNXWVQT-UHFFFAOYSA-N
MW252.14 g/mol
LogP4.08
Rot. Bonds1

About 5-bromo-2-(isocyanomethyl)-1-benzothiophene

5-bromo-2-(isocyanomethyl)-1-benzothiophene (PubChem CID 83488426) has the molecular formula C10H6BrNS and a molecular weight of 252.14 g/mol. Its IUPAC name is 5-bromo-2-(isocyanomethyl)-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-2-(isocyanomethyl)-1-benzothiophene
PubChem CID83488426
Molecular FormulaC10H6BrNS
Molecular Weight252.14 g/mol
Exact Mass250.94
IUPAC Name5-bromo-2-(isocyanomethyl)-1-benzothiophene
SMILES[C-]#[N+]Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H6BrNS/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5H,6H2
InChIKeyRKEATEZKNXWVQT-UHFFFAOYSA-N
XLogP4.08
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(isocyanomethyl)-1-benzothiophene?
The IUPAC name of 5-bromo-2-(isocyanomethyl)-1-benzothiophene (CID 83488426) is 5-bromo-2-(isocyanomethyl)-1-benzothiophene.
What is the SMILES notation for 5-bromo-2-(isocyanomethyl)-1-benzothiophene?
The canonical SMILES for 5-bromo-2-(isocyanomethyl)-1-benzothiophene is [C-]#[N+]Cc1cc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-(isocyanomethyl)-1-benzothiophene?
The InChIKey is RKEATEZKNXWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5H,6H2.
What are the key properties of 5-bromo-2-(isocyanomethyl)-1-benzothiophene?
5-bromo-2-(isocyanomethyl)-1-benzothiophene has a molecular weight of 252.14 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(isocyanomethyl)-1-benzothiophene is sourced from PubChem (CID 83488426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).