5-amino-4-fluoro-1-benzothiophene-2-thiol

C8H6FNS2 — CID 130855029

IUPAC5-amino-4-fluoro-1-benzothiophene-2-thiol
SMILESNc1ccc2sc(S)cc2c1F
InChIInChI=1S/C8H6FNS2/c9-8-4-3-7(11)12-6(4)2-1-5(8)10/h1-3,11H,10H2
InChIKeyMZLRUUQAKDBYAD-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.91
Rot. Bonds

About 5-amino-4-fluoro-1-benzothiophene-2-thiol

5-amino-4-fluoro-1-benzothiophene-2-thiol (PubChem CID 130855029) has the molecular formula C8H6FNS2 and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-amino-4-fluoro-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name5-amino-4-fluoro-1-benzothiophene-2-thiol
PubChem CID130855029
Molecular FormulaC8H6FNS2
Molecular Weight199.28 g/mol
Exact Mass198.99
IUPAC Name5-amino-4-fluoro-1-benzothiophene-2-thiol
SMILESNc1ccc2sc(S)cc2c1F
InChIInChI=1S/C8H6FNS2/c9-8-4-3-7(11)12-6(4)2-1-5(8)10/h1-3,11H,10H2
InChIKeyMZLRUUQAKDBYAD-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-chloro-1-benzothiophene-2-thiol
CID 130803306
4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131218721
thieno[3,2-b]thiophene-2,5-dithiol
CID 609297
4-amino-7-iodo-1-benzothiophene-2-thiol
CID 130951779
4-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 131057233
1,6-difluoronaphthalen-2-amine
CID 115015312
thieno[3,2-e][1]benzothiole-2,7-diamine
CID 69036958
3-fluorobenzene-1,2,4-triamine
CID 89010456
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130827079
4-fluoro-2-iodo-1-benzothiophen-5-ol
CID 131000549

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-1-benzothiophene-2-thiol?
The IUPAC name of 5-amino-4-fluoro-1-benzothiophene-2-thiol (CID 130855029) is 5-amino-4-fluoro-1-benzothiophene-2-thiol.
What is the SMILES notation for 5-amino-4-fluoro-1-benzothiophene-2-thiol?
The canonical SMILES for 5-amino-4-fluoro-1-benzothiophene-2-thiol is Nc1ccc2sc(S)cc2c1F.
What is the InChIKey of 5-amino-4-fluoro-1-benzothiophene-2-thiol?
The InChIKey is MZLRUUQAKDBYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS2/c9-8-4-3-7(11)12-6(4)2-1-5(8)10/h1-3,11H,10H2.
What are the key properties of 5-amino-4-fluoro-1-benzothiophene-2-thiol?
5-amino-4-fluoro-1-benzothiophene-2-thiol has a molecular weight of 199.28 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-1-benzothiophene-2-thiol is sourced from PubChem (CID 130855029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).