(5-bromo-1-benzothiophen-3-yl)methylazanium

C9H9BrNS+ — CID 7537502

IUPAC(5-bromo-1-benzothiophen-3-yl)methylazanium
SMILES[NH3+]Cc1csc2ccc(Br)cc12
InChIInChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2/p+1
InChIKeyDVYWOASQESEKEC-UHFFFAOYSA-O
MW243.15 g/mol
LogP2.41
Rot. Bonds1

About (5-bromo-1-benzothiophen-3-yl)methylazanium

(5-bromo-1-benzothiophen-3-yl)methylazanium (PubChem CID 7537502) has the molecular formula C9H9BrNS+ and a molecular weight of 243.15 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)methylazanium.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)methylazanium
PubChem CID7537502
Molecular FormulaC9H9BrNS+
Molecular Weight243.15 g/mol
Exact Mass241.96
IUPAC Name(5-bromo-1-benzothiophen-3-yl)methylazanium
SMILES[NH3+]Cc1csc2ccc(Br)cc12
InChIInChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2/p+1
InChIKeyDVYWOASQESEKEC-UHFFFAOYSA-O
XLogP2.41
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)methylazanium?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)methylazanium (CID 7537502) is (5-bromo-1-benzothiophen-3-yl)methylazanium.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)methylazanium?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)methylazanium is [NH3+]Cc1csc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)methylazanium?
The InChIKey is DVYWOASQESEKEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2/p+1.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)methylazanium?
(5-bromo-1-benzothiophen-3-yl)methylazanium has a molecular weight of 243.15 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzothiophen-3-yl)methylazanium is sourced from PubChem (CID 7537502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).