3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane

C16H20BrNS — CID 80668610

IUPAC3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2CC1CSc2ccccc21
InChIInChI=1S/C16H20BrNS/c17-12-7-13-5-6-14(8-12)18(13)9-11-10-19-16-4-2-1-3-15(11)16/h1-4,11-14H,5-10H2
InChIKeySCJOUALGSPNKQX-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.27
Rot. Bonds2

About 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80668610) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID80668610
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC Name3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2CC1CSc2ccccc21
InChIInChI=1S/C16H20BrNS/c17-12-7-13-5-6-14(8-12)18(13)9-11-10-19-16-4-2-1-3-15(11)16/h1-4,11-14H,5-10H2
InChIKeySCJOUALGSPNKQX-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
CID 83218679
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-3-amine
CID 79220739
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
CID 80666638
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 80668610) is 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane is BrC1CC2CCC(C1)N2CC1CSc2ccccc21.
What is the InChIKey of 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is SCJOUALGSPNKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c17-12-7-13-5-6-14(8-12)18(13)9-11-10-19-16-4-2-1-3-15(11)16/h1-4,11-14H,5-10H2.
What are the key properties of 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 338.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).