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

C13H16BrCl2NS — CID 23792

IUPAC(5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride
SMILESCC[NH+](CCCl)Cc1csc2ccc(Br)cc12.[Cl-]
InChIInChI=1S/C13H15BrClNS.ClH/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13;/h3-4,7,9H,2,5-6,8H2,1H3;1H
InChIKeyPREPJIALCYNOPK-UHFFFAOYSA-N
MW369.16 g/mol
LogP0.31
Rot. Bonds5

About (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride

(5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride (PubChem CID 23792) has the molecular formula C13H16BrCl2NS and a molecular weight of 369.16 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride
PubChem CID23792
Molecular FormulaC13H16BrCl2NS
Molecular Weight369.16 g/mol
Exact Mass366.96
IUPAC Name(5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride
SMILESCC[NH+](CCCl)Cc1csc2ccc(Br)cc12.[Cl-]
InChIInChI=1S/C13H15BrClNS.ClH/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13;/h3-4,7,9H,2,5-6,8H2,1H3;1H
InChIKeyPREPJIALCYNOPK-UHFFFAOYSA-N
XLogP0.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-Bromobenzo[b]thiophen-3-yl)methanamine
CID 7537503
Benzo(b)thiophene-3-methylamine, N-(2-chloroethyl)-N-ethyl-, hydrochloride
CID 23790
Benzo(b)thiophene-3-ethylamine, 5-bromo-, hydrochloride
CID 89947
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine;hydrochloride
CID 11957130
Benzo(b)thiophene-3-ethylamine, 5-bromo-N-methyl-, hydrochloride
CID 31580
2-(5-Bromo-1-benzothiophen-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
CID 31582
Benzo(b)thiophene-3-methylamine, 5-bromo-N-(2-chloroethyl)-N-isopropyl-, hydrochloride
CID 204550
Benzo(b)thiophene-3-methylamine, 7-bromo-N-(2-chloroethyl)-N-ethyl-, hydrochloride
CID 204554
Benzo(b)thiophene-3-methylamine, N-benzyl-5-bromo-N-(2-chloroethyl)-, hydrochloride
CID 204556
Benzo(b)thiophene-3-methylamine, N-butyl-N-(2-chloroethyl)-, hydrochloride
CID 204583
Benzo(b)thiophene-3-methylamine, 5-bromo-N-tert-butyl-N-(2-chloroethyl)-, hydrochloride
CID 205144
Mitotenamine
CID 23793

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride (CID 23792) is (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride is CC[NH+](CCCl)Cc1csc2ccc(Br)cc12.[Cl-].
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride?
The InChIKey is PREPJIALCYNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNS.ClH/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13;/h3-4,7,9H,2,5-6,8H2,1H3;1H.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride?
(5-bromo-1-benzothiophen-3-yl)methyl-(2-chloroethyl)-ethylazanium chloride has a molecular weight of 369.16 g/mol, XLogP of 0.31, 5 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)methyl-(2-chloroethyl)-ethylazanium chloride is sourced from PubChem (CID 23792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).