5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol

C9H8BrNS2 — CID 130805471

IUPAC5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
SMILESNc1cc2cc(CBr)sc2cc1S
InChIInChI=1S/C9H8BrNS2/c10-4-6-1-5-2-7(11)8(12)3-9(5)13-6/h1-3,12H,4,11H2
InChIKeyCIKLSPNPPCBXIS-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.67
Rot. Bonds1

About 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol

5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol (PubChem CID 130805471) has the molecular formula C9H8BrNS2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
PubChem CID130805471
Molecular FormulaC9H8BrNS2
Molecular Weight274.21 g/mol
Exact Mass272.93
IUPAC Name5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
SMILESNc1cc2cc(CBr)sc2cc1S
InChIInChI=1S/C9H8BrNS2/c10-4-6-1-5-2-7(11)8(12)3-9(5)13-6/h1-3,12H,4,11H2
InChIKeyCIKLSPNPPCBXIS-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-6-amine
CID 130884983
2-(bromomethyl)-5-chloro-1-benzothiophen-6-ol
CID 130806016
2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130985198
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
CID 131080293
2,6-diethyl-1-benzothiophen-5-amine
CID 130914459
2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
CID 131034293
2-ethyl-5-iodo-1-benzothiophene-6-thiol
CID 130961893
6-chloro-2-ethyl-1-benzothiophen-5-amine
CID 130805171
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
CID 131053468
5-amino-2-methyl-1,3-benzothiazole-6-thiol
CID 142933865
2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol
CID 131059826
6-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-amine
CID 130866427

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol?
The IUPAC name of 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol (CID 130805471) is 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol?
The canonical SMILES for 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol is Nc1cc2cc(CBr)sc2cc1S.
What is the InChIKey of 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol?
The InChIKey is CIKLSPNPPCBXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS2/c10-4-6-1-5-2-7(11)8(12)3-9(5)13-6/h1-3,12H,4,11H2.
What are the key properties of 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol?
5-amino-2-(bromomethyl)-1-benzothiophene-6-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 5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol is sourced from PubChem (CID 130805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).