1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride

C13H17Cl2NS — CID 23790

IUPAC1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride
SMILESCC[NH+](CCCl)Cc1csc2ccccc12.[Cl-]
InChIInChI=1S/C13H16ClNS.ClH/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13;/h3-6,10H,2,7-9H2,1H3;1H
InChIKeySHJSEQUNRLPPOL-UHFFFAOYSA-N
MW290.26 g/mol
LogP-0.45
Rot. Bonds5

About 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride

1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride (PubChem CID 23790) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride
PubChem CID23790
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride
SMILESCC[NH+](CCCl)Cc1csc2ccccc12.[Cl-]
InChIInChI=1S/C13H16ClNS.ClH/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13;/h3-6,10H,2,7-9H2,1H3;1H
InChIKeySHJSEQUNRLPPOL-UHFFFAOYSA-N
XLogP-0.45
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-0.45
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

Benzo(B)Thiophen-3-Ylmethylamine
CID 2776347
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Phenethyl-thiophen-2-ylmethyl-amine hydrochloride
CID 24746854
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
3-Methyl-1,2,3,4-tetrahydro{1}benzothieno{3,2-c}pyridine
CID 193900
1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine
CID 693141
1-(1-Benzothien-3-ylmethyl)piperidine
CID 832487
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine
CID 398351
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-methyl-amine
CID 398361
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride?
The IUPAC name of 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride (CID 23790) is 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride?
The canonical SMILES for 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride is CC[NH+](CCCl)Cc1csc2ccccc12.[Cl-].
What is the InChIKey of 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride?
The InChIKey is SHJSEQUNRLPPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS.ClH/c1-2-15(8-7-14)9-11-10-16-13-6-4-3-5-12(11)13;/h3-6,10H,2,7-9H2,1H3;1H.
What are the key properties of 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride?
1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride has a molecular weight of 290.26 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl-(2-chloroethyl)-ethylazanium chloride is sourced from PubChem (CID 23790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).