7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine

C9H7BrClNS — CID 130866068

IUPAC7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
SMILESNc1c(CCl)sc2c(Br)cccc12
InChIInChI=1S/C9H7BrClNS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3H,4,12H2
InChIKeyZSIDQCYDIOCOME-UHFFFAOYSA-N
MW276.59 g/mol
LogP3.98
Rot. Bonds1

About 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine

7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine (PubChem CID 130866068) has the molecular formula C9H7BrClNS and a molecular weight of 276.59 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
PubChem CID130866068
Molecular FormulaC9H7BrClNS
Molecular Weight276.59 g/mol
Exact Mass274.92
IUPAC Name7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
SMILESNc1c(CCl)sc2c(Br)cccc12
InChIInChI=1S/C9H7BrClNS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3H,4,12H2
InChIKeyZSIDQCYDIOCOME-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
CID 130839726
2,7-dibromo-3-chloro-1-benzothiophene
CID 130883075
(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
CID 114378236
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
4-bromo-6-chlorodibenzothiophene
CID 54757064
7-bromo-3-(bromomethyl)-1-benzothiophene-2-thiol
CID 131030774
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980
7-bromo-3-nitro-1-benzothiophen-2-amine
CID 130803429
4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
CID 130820859
3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
CID 114378219

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine?
The IUPAC name of 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine (CID 130866068) is 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine?
The canonical SMILES for 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine is Nc1c(CCl)sc2c(Br)cccc12.
What is the InChIKey of 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine?
The InChIKey is ZSIDQCYDIOCOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3H,4,12H2.
What are the key properties of 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine?
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine has a molecular weight of 276.59 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 130866068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).