(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium

C13H16BrClNS+ — CID 6946287

IUPAC(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium
SMILESCC[NH+](CCCl)Cc1csc2c(Br)cccc12
InChIInChI=1S/C13H15BrClNS/c1-2-16(7-6-15)8-10-9-17-13-11(10)4-3-5-12(13)14/h3-5,9H,2,6-8H2,1H3/p+1
InChIKeyNNPBUQDRINQQGA-UHFFFAOYSA-O
MW333.70 g/mol
LogP3.31
Rot. Bonds5

About (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium

(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium (PubChem CID 6946287) has the molecular formula C13H16BrClNS+ and a molecular weight of 333.70 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium
PubChem CID6946287
Molecular FormulaC13H16BrClNS+
Molecular Weight333.70 g/mol
Exact Mass331.99
IUPAC Name(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium
SMILESCC[NH+](CCCl)Cc1csc2c(Br)cccc12
InChIInChI=1S/C13H15BrClNS/c1-2-16(7-6-15)8-10-9-17-13-11(10)4-3-5-12(13)14/h3-5,9H,2,6-8H2,1H3/p+1
InChIKeyNNPBUQDRINQQGA-UHFFFAOYSA-O
XLogP3.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium (CID 6946287) is (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium is CC[NH+](CCCl)Cc1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium?
The InChIKey is NNPBUQDRINQQGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15BrClNS/c1-2-16(7-6-15)8-10-9-17-13-11(10)4-3-5-12(13)14/h3-5,9H,2,6-8H2,1H3/p+1.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium?
(7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium has a molecular weight of 333.70 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium is sourced from PubChem (CID 6946287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).