2-(bromomethyl)-1-benzothiophene-3,6-diamine

C9H9BrN2S — CID 131030880

IUPAC2-(bromomethyl)-1-benzothiophene-3,6-diamine
SMILESNc1ccc2c(N)c(CBr)sc2c1
InChIInChI=1S/C9H9BrN2S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3H,4,11-12H2
InChIKeyJSRJHQQTQXBDRS-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.96
Rot. Bonds1

About 2-(bromomethyl)-1-benzothiophene-3,6-diamine

2-(bromomethyl)-1-benzothiophene-3,6-diamine (PubChem CID 131030880) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1-benzothiophene-3,6-diamine.

Molecular Properties

Compound Name2-(bromomethyl)-1-benzothiophene-3,6-diamine
PubChem CID131030880
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name2-(bromomethyl)-1-benzothiophene-3,6-diamine
SMILESNc1ccc2c(N)c(CBr)sc2c1
InChIInChI=1S/C9H9BrN2S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3H,4,11-12H2
InChIKeyJSRJHQQTQXBDRS-UHFFFAOYSA-N
XLogP2.96
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-6-ethyl-1-benzothiophen-3-amine
CID 131218254
6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile
CID 130941960
dibenzothiophene-2,3,7-triamine
CID 166974357
3-amino-2-ethyl-1-benzothiophen-6-ol
CID 131055002
6-amino-3-bromo-1-benzothiophen-2-ol
CID 130854983
6-(bromomethyl)-2-methoxy-1-benzothiophen-3-amine
CID 130971658
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
CID 131091577
2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
CID 131080327
6-amino-2-fluoro-1-benzothiophene-3-thiol
CID 130816565
[1]benzothiolo[2,3-c]pyridin-7-amine
CID 118861170
2-(bromomethyl)-4-chloro-1-benzothiophen-6-amine
CID 130898343

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-benzothiophene-3,6-diamine?
The IUPAC name of 2-(bromomethyl)-1-benzothiophene-3,6-diamine (CID 131030880) is 2-(bromomethyl)-1-benzothiophene-3,6-diamine.
What is the SMILES notation for 2-(bromomethyl)-1-benzothiophene-3,6-diamine?
The canonical SMILES for 2-(bromomethyl)-1-benzothiophene-3,6-diamine is Nc1ccc2c(N)c(CBr)sc2c1.
What is the InChIKey of 2-(bromomethyl)-1-benzothiophene-3,6-diamine?
The InChIKey is JSRJHQQTQXBDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3H,4,11-12H2.
What are the key properties of 2-(bromomethyl)-1-benzothiophene-3,6-diamine?
2-(bromomethyl)-1-benzothiophene-3,6-diamine has a molecular weight of 257.16 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-benzothiophene-3,6-diamine is sourced from PubChem (CID 131030880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).