5-bromo-6-nitro-1-benzothiophene-4-thiol

C8H4BrNO2S2 — CID 130884239

IUPAC5-bromo-6-nitro-1-benzothiophene-4-thiol
SMILESO=[N+]([O-])c1cc2sccc2c(S)c1Br
InChIInChI=1S/C8H4BrNO2S2/c9-7-5(10(11)12)3-6-4(8(7)13)1-2-14-6/h1-3,13H
InChIKeyKDRFEBXDCFIFQN-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.86
Rot. Bonds1

About 5-bromo-6-nitro-1-benzothiophene-4-thiol

5-bromo-6-nitro-1-benzothiophene-4-thiol (PubChem CID 130884239) has the molecular formula C8H4BrNO2S2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 5-bromo-6-nitro-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name5-bromo-6-nitro-1-benzothiophene-4-thiol
PubChem CID130884239
Molecular FormulaC8H4BrNO2S2
Molecular Weight290.16 g/mol
Exact Mass288.89
IUPAC Name5-bromo-6-nitro-1-benzothiophene-4-thiol
SMILESO=[N+]([O-])c1cc2sccc2c(S)c1Br
InChIInChI=1S/C8H4BrNO2S2/c9-7-5(10(11)12)3-6-4(8(7)13)1-2-14-6/h1-3,13H
InChIKeyKDRFEBXDCFIFQN-UHFFFAOYSA-N
XLogP3.86
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-iodo-6-nitro-1-benzothiophene-5-thiol
CID 130898869
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
CID 130821204
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557
5-[(3-fluoro-4-nitrophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 115912029
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
2,4-dinitronaphthalene-1-thiol
CID 163754778
3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-nitro-1-benzothiophene-4-thiol?
The IUPAC name of 5-bromo-6-nitro-1-benzothiophene-4-thiol (CID 130884239) is 5-bromo-6-nitro-1-benzothiophene-4-thiol.
What is the SMILES notation for 5-bromo-6-nitro-1-benzothiophene-4-thiol?
The canonical SMILES for 5-bromo-6-nitro-1-benzothiophene-4-thiol is O=[N+]([O-])c1cc2sccc2c(S)c1Br.
What is the InChIKey of 5-bromo-6-nitro-1-benzothiophene-4-thiol?
The InChIKey is KDRFEBXDCFIFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2S2/c9-7-5(10(11)12)3-6-4(8(7)13)1-2-14-6/h1-3,13H.
What are the key properties of 5-bromo-6-nitro-1-benzothiophene-4-thiol?
5-bromo-6-nitro-1-benzothiophene-4-thiol has a molecular weight of 290.16 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-nitro-1-benzothiophene-4-thiol is sourced from PubChem (CID 130884239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).