2-fluoro-6-nitro-1-benzothiophene-7-thiol

C8H4FNO2S2 — CID 131150658

IUPAC2-fluoro-6-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1ccc2cc(F)sc2c1S
InChIInChI=1S/C8H4FNO2S2/c9-6-3-4-1-2-5(10(11)12)7(13)8(4)14-6/h1-3,13H
InChIKeyPMFDMYITNJJFSY-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.24
Rot. Bonds1

About 2-fluoro-6-nitro-1-benzothiophene-7-thiol

2-fluoro-6-nitro-1-benzothiophene-7-thiol (PubChem CID 131150658) has the molecular formula C8H4FNO2S2 and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-fluoro-6-nitro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name2-fluoro-6-nitro-1-benzothiophene-7-thiol
PubChem CID131150658
Molecular FormulaC8H4FNO2S2
Molecular Weight229.26 g/mol
Exact Mass228.97
IUPAC Name2-fluoro-6-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1ccc2cc(F)sc2c1S
InChIInChI=1S/C8H4FNO2S2/c9-6-3-4-1-2-5(10(11)12)7(13)8(4)14-6/h1-3,13H
InChIKeyPMFDMYITNJJFSY-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.24
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

2,7-dichloro-6-nitro-1-benzothiophene
CID 131215430
2-fluoro-5-iodo-6-nitro-1-benzothiophene
CID 131091462
7-bromo-2-methyl-6-nitro-1-benzothiophene
CID 130805854
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
6-fluoro-7-iodo-5-nitro-1-benzothiophene
CID 131219074
5-nitro-1,2,3-benzothiadiazole-4-thiol
CID 175072962
6-fluoro-3-nitro-1-benzothiophene-7-thiol
CID 131124429
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitro-1-benzothiophene-7-thiol?
The IUPAC name of 2-fluoro-6-nitro-1-benzothiophene-7-thiol (CID 131150658) is 2-fluoro-6-nitro-1-benzothiophene-7-thiol.
What is the SMILES notation for 2-fluoro-6-nitro-1-benzothiophene-7-thiol?
The canonical SMILES for 2-fluoro-6-nitro-1-benzothiophene-7-thiol is O=[N+]([O-])c1ccc2cc(F)sc2c1S.
What is the InChIKey of 2-fluoro-6-nitro-1-benzothiophene-7-thiol?
The InChIKey is PMFDMYITNJJFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2S2/c9-6-3-4-1-2-5(10(11)12)7(13)8(4)14-6/h1-3,13H.
What are the key properties of 2-fluoro-6-nitro-1-benzothiophene-7-thiol?
2-fluoro-6-nitro-1-benzothiophene-7-thiol has a molecular weight of 229.26 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-nitro-1-benzothiophene-7-thiol is sourced from PubChem (CID 131150658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).