1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium

C13H18NOS+ — CID 6947086

IUPAC1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
SMILESCC[NH+](CCO)Cc1csc2ccccc12
InChIInChI=1S/C13H17NOS/c1-2-14(7-8-15)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,10,15H,2,7-9H2,1H3/p+1
InChIKeyXCEGZHHEEMCUNM-UHFFFAOYSA-O
MW236.36 g/mol
LogP1.30
Rot. Bonds5

About 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium

1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium (PubChem CID 6947086) has the molecular formula C13H18NOS+ and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
PubChem CID6947086
Molecular FormulaC13H18NOS+
Molecular Weight236.36 g/mol
Exact Mass236.11
IUPAC Name1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium
SMILESCC[NH+](CCO)Cc1csc2ccccc12
InChIInChI=1S/C13H17NOS/c1-2-14(7-8-15)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,10,15H,2,7-9H2,1H3/p+1
InChIKeyXCEGZHHEEMCUNM-UHFFFAOYSA-O
XLogP1.30
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
2-[1-benzothiophen-3-ylmethyl(pentan-3-yl)amino]ethanol
CID 63738491
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79449938
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium?
The IUPAC name of 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium (CID 6947086) is 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium is CC[NH+](CCO)Cc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium?
The InChIKey is XCEGZHHEEMCUNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NOS/c1-2-14(7-8-15)9-11-10-16-13-6-4-3-5-12(11)13/h3-6,10,15H,2,7-9H2,1H3/p+1.
What are the key properties of 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium?
1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium has a molecular weight of 236.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl-ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 6947086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).