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

C8H4FNO2S2 — CID 131196060

IUPAC3-fluoro-7-nitro-1-benzothiophene-6-thiol
SMILESO=[N+]([O-])c1c(S)ccc2c(F)csc12
InChIInChI=1S/C8H4FNO2S2/c9-5-3-14-8-4(5)1-2-6(13)7(8)10(11)12/h1-3,13H
InChIKeyBUJZODKICRSOOG-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.24
Rot. Bonds1

About 3-fluoro-7-nitro-1-benzothiophene-6-thiol

3-fluoro-7-nitro-1-benzothiophene-6-thiol (PubChem CID 131196060) has the molecular formula C8H4FNO2S2 and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-fluoro-7-nitro-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name3-fluoro-7-nitro-1-benzothiophene-6-thiol
PubChem CID131196060
Molecular FormulaC8H4FNO2S2
Molecular Weight229.26 g/mol
Exact Mass228.97
IUPAC Name3-fluoro-7-nitro-1-benzothiophene-6-thiol
SMILESO=[N+]([O-])c1c(S)ccc2c(F)csc12
InChIInChI=1S/C8H4FNO2S2/c9-5-3-14-8-4(5)1-2-6(13)7(8)10(11)12/h1-3,13H
InChIKeyBUJZODKICRSOOG-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

6-fluoro-3-nitro-1-benzothiophene-7-thiol
CID 131124429
4-fluoro-6-methyl-7-nitro-1-benzothiophene
CID 131029545
4-nitro-5-sulfanyl-1-benzothiophen-2-ol
CID 131196124
2-bromo-7-fluoro-3-nitro-1-benzothiophene
CID 130803637
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
7-chloro-6-nitro-1-benzothiophene-5-thiol
CID 131145101
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
[7-(bromomethyl)-3-fluoro-1-benzothiophen-6-yl]methanol
CID 130878455
7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-nitro-1-benzothiophene-6-thiol?
The IUPAC name of 3-fluoro-7-nitro-1-benzothiophene-6-thiol (CID 131196060) is 3-fluoro-7-nitro-1-benzothiophene-6-thiol.
What is the SMILES notation for 3-fluoro-7-nitro-1-benzothiophene-6-thiol?
The canonical SMILES for 3-fluoro-7-nitro-1-benzothiophene-6-thiol is O=[N+]([O-])c1c(S)ccc2c(F)csc12.
What is the InChIKey of 3-fluoro-7-nitro-1-benzothiophene-6-thiol?
The InChIKey is BUJZODKICRSOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2S2/c9-5-3-14-8-4(5)1-2-6(13)7(8)10(11)12/h1-3,13H.
What are the key properties of 3-fluoro-7-nitro-1-benzothiophene-6-thiol?
3-fluoro-7-nitro-1-benzothiophene-6-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 3-fluoro-7-nitro-1-benzothiophene-6-thiol is sourced from PubChem (CID 131196060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).