2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine

C10H12BrNS — CID 117199847

IUPAC2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNCCC1CSc2cccc(Br)c21
InChIInChI=1S/C10H12BrNS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,7H,4-6,12H2
InChIKeyFFOBOQVLBJJHKT-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine

2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (PubChem CID 117199847) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
PubChem CID117199847
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNCCC1CSc2cccc(Br)c21
InChIInChI=1S/C10H12BrNS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,7H,4-6,12H2
InChIKeyFFOBOQVLBJJHKT-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (CID 117199847) is 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is NCCC1CSc2cccc(Br)c21.
What is the InChIKey of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The InChIKey is FFOBOQVLBJJHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,7H,4-6,12H2.
What are the key properties of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine has a molecular weight of 258.18 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 117199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).