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

C8H4FNO2S2 — CID 131124429

IUPAC6-fluoro-3-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1csc2c(S)c(F)ccc12
InChIInChI=1S/C8H4FNO2S2/c9-5-2-1-4-6(10(11)12)3-14-8(4)7(5)13/h1-3,13H
InChIKeyDBEKFXNELLIACW-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.24
Rot. Bonds1

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

6-fluoro-3-nitro-1-benzothiophene-7-thiol (PubChem CID 131124429) has the molecular formula C8H4FNO2S2 and a molecular weight of 229.26 g/mol. Its IUPAC name is 6-fluoro-3-nitro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-fluoro-3-nitro-1-benzothiophene-7-thiol
PubChem CID131124429
Molecular FormulaC8H4FNO2S2
Molecular Weight229.26 g/mol
Exact Mass228.97
IUPAC Name6-fluoro-3-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1csc2c(S)c(F)ccc12
InChIInChI=1S/C8H4FNO2S2/c9-5-2-1-4-6(10(11)12)3-14-8(4)7(5)13/h1-3,13H
InChIKeyDBEKFXNELLIACW-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-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
6-fluoro-3-methoxy-1-benzothiophene-7-thiol
CID 130827059
3-fluoro-7-nitro-1-benzothiophene-6-thiol
CID 131196060
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718
3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
CID 14612052
2-fluoro-6-nitro-1-benzothiophene-7-thiol
CID 131150658
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
7-bromo-3-nitro-1-benzothiophen-5-amine
CID 131053363
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
4,7-difluoro-1-benzothiophene-3-thiol
CID 130865976
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-nitro-1-benzothiophene-7-thiol?
The IUPAC name of 6-fluoro-3-nitro-1-benzothiophene-7-thiol (CID 131124429) is 6-fluoro-3-nitro-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-fluoro-3-nitro-1-benzothiophene-7-thiol?
The canonical SMILES for 6-fluoro-3-nitro-1-benzothiophene-7-thiol is O=[N+]([O-])c1csc2c(S)c(F)ccc12.
What is the InChIKey of 6-fluoro-3-nitro-1-benzothiophene-7-thiol?
The InChIKey is DBEKFXNELLIACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2S2/c9-5-2-1-4-6(10(11)12)3-14-8(4)7(5)13/h1-3,13H.
What are the key properties of 6-fluoro-3-nitro-1-benzothiophene-7-thiol?
6-fluoro-3-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 6-fluoro-3-nitro-1-benzothiophene-7-thiol is sourced from PubChem (CID 131124429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).