3-bromo-6-isocyano-5-methoxy-1-benzothiophene

C10H6BrNOS — CID 153455419

IUPAC3-bromo-6-isocyano-5-methoxy-1-benzothiophene
SMILES[C-]#[N+]c1cc2scc(Br)c2cc1OC
InChIInChI=1S/C10H6BrNOS/c1-12-8-4-10-6(3-9(8)13-2)7(11)5-14-10/h3-5H,2H3
InChIKeyJCYHNYQJPOEKLS-UHFFFAOYSA-N
MW268.13 g/mol
LogP4.22
Rot. Bonds1

About 3-bromo-6-isocyano-5-methoxy-1-benzothiophene

3-bromo-6-isocyano-5-methoxy-1-benzothiophene (PubChem CID 153455419) has the molecular formula C10H6BrNOS and a molecular weight of 268.13 g/mol. Its IUPAC name is 3-bromo-6-isocyano-5-methoxy-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-6-isocyano-5-methoxy-1-benzothiophene
PubChem CID153455419
Molecular FormulaC10H6BrNOS
Molecular Weight268.13 g/mol
Exact Mass266.94
IUPAC Name3-bromo-6-isocyano-5-methoxy-1-benzothiophene
SMILES[C-]#[N+]c1cc2scc(Br)c2cc1OC
InChIInChI=1S/C10H6BrNOS/c1-12-8-4-10-6(3-9(8)13-2)7(11)5-14-10/h3-5H,2H3
InChIKeyJCYHNYQJPOEKLS-UHFFFAOYSA-N
XLogP4.22
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-6-isocyano-5-methoxy-1-benzothiophene?
The IUPAC name of 3-bromo-6-isocyano-5-methoxy-1-benzothiophene (CID 153455419) is 3-bromo-6-isocyano-5-methoxy-1-benzothiophene.
What is the SMILES notation for 3-bromo-6-isocyano-5-methoxy-1-benzothiophene?
The canonical SMILES for 3-bromo-6-isocyano-5-methoxy-1-benzothiophene is [C-]#[N+]c1cc2scc(Br)c2cc1OC.
What is the InChIKey of 3-bromo-6-isocyano-5-methoxy-1-benzothiophene?
The InChIKey is JCYHNYQJPOEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c1-12-8-4-10-6(3-9(8)13-2)7(11)5-14-10/h3-5H,2H3.
What are the key properties of 3-bromo-6-isocyano-5-methoxy-1-benzothiophene?
3-bromo-6-isocyano-5-methoxy-1-benzothiophene has a molecular weight of 268.13 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-isocyano-5-methoxy-1-benzothiophene is sourced from PubChem (CID 153455419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).