3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine

C9H7BrClNS — CID 91881962

IUPAC3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
SMILESNc1ccc(Cl)c2scc(CBr)c12
InChIInChI=1S/C9H7BrClNS/c10-3-5-4-13-9-6(11)1-2-7(12)8(5)9/h1-2,4H,3,12H2
InChIKeyQZBGEXWRHJBTMC-UHFFFAOYSA-N
MW276.59 g/mol
LogP4.03
Rot. Bonds1

About 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine

3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine (PubChem CID 91881962) has the molecular formula C9H7BrClNS and a molecular weight of 276.59 g/mol. Its IUPAC name is 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
PubChem CID91881962
Molecular FormulaC9H7BrClNS
Molecular Weight276.59 g/mol
Exact Mass274.92
IUPAC Name3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
SMILESNc1ccc(Cl)c2scc(CBr)c12
InChIInChI=1S/C9H7BrClNS/c10-3-5-4-13-9-6(11)1-2-7(12)8(5)9/h1-2,4H,3,12H2
InChIKeyQZBGEXWRHJBTMC-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
CID 130792713
3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
CID 130969549
3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine
CID 130883393
4-(bromomethyl)-3-chloro-1-benzothiophen-7-ol
CID 130792308
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
CID 130941754
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
CID 131191045
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
CID 130878499
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
CID 131014350

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine?
The IUPAC name of 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine (CID 91881962) is 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine.
What is the SMILES notation for 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine?
The canonical SMILES for 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine is Nc1ccc(Cl)c2scc(CBr)c12.
What is the InChIKey of 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine?
The InChIKey is QZBGEXWRHJBTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNS/c10-3-5-4-13-9-6(11)1-2-7(12)8(5)9/h1-2,4H,3,12H2.
What are the key properties of 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine?
3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine has a molecular weight of 276.59 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine is sourced from PubChem (CID 91881962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).