2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol

C9H8BrNS2 — CID 130805162

IUPAC2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
SMILESNc1sc2cccc(S)c2c1CBr
InChIInChI=1S/C9H8BrNS2/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4,11H2
InChIKeyXKFVDLJHNXCFFB-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.67
Rot. Bonds1

About 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol

2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol (PubChem CID 130805162) has the molecular formula C9H8BrNS2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
PubChem CID130805162
Molecular FormulaC9H8BrNS2
Molecular Weight274.21 g/mol
Exact Mass272.93
IUPAC Name2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
SMILESNc1sc2cccc(S)c2c1CBr
InChIInChI=1S/C9H8BrNS2/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4,11H2
InChIKeyXKFVDLJHNXCFFB-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol?
The IUPAC name of 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol (CID 130805162) is 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol.
What is the SMILES notation for 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol?
The canonical SMILES for 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol is Nc1sc2cccc(S)c2c1CBr.
What is the InChIKey of 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol?
The InChIKey is XKFVDLJHNXCFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS2/c10-4-5-8-6(12)2-1-3-7(8)13-9(5)11/h1-3,12H,4,11H2.
What are the key properties of 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol?
2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol has a molecular weight of 274.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol is sourced from PubChem (CID 130805162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).