5-fluoro-2-isocyanato-1-benzothiophene

C9H4FNOS — CID 83818252

IUPAC5-fluoro-2-isocyanato-1-benzothiophene
SMILESO=C=Nc1cc2cc(F)ccc2s1
InChIInChI=1S/C9H4FNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyHKWAORDOTYQAJO-UHFFFAOYSA-N
MW193.20 g/mol
LogP3.01
Rot. Bonds1

About 5-fluoro-2-isocyanato-1-benzothiophene

5-fluoro-2-isocyanato-1-benzothiophene (PubChem CID 83818252) has the molecular formula C9H4FNOS and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-fluoro-2-isocyanato-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-2-isocyanato-1-benzothiophene
PubChem CID83818252
Molecular FormulaC9H4FNOS
Molecular Weight193.20 g/mol
Exact Mass193.00
IUPAC Name5-fluoro-2-isocyanato-1-benzothiophene
SMILESO=C=Nc1cc2cc(F)ccc2s1
InChIInChI=1S/C9H4FNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyHKWAORDOTYQAJO-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-isocyanato-1-benzothiophene
CID 83825494
2-isocyanato-7-methoxy-1-benzothiophene
CID 83819844
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
1-bromo-4-fluoro-2-isocyanatobenzene
CID 24706005
5-fluoro-1-benzothiophene-2-sulfonyl fluoride
CID 165452836
(NE)-N-[(5-fluoro-1-benzothiophen-2-yl)methylidene]hydroxylamine
CID 118056526
(5-fluoro-1-benzothiophen-2-yl)methanol
CID 36995594
(3,5-difluorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methanamine
CID 105141971
(1S)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 55268334
(5-fluoro-1-benzothiophen-2-yl) methyl carbonate
CID 69364638
(5-fluoro-1-benzothiophen-2-yl)-phenylmethanamine
CID 105083659
(4-cyclopropylidenepiperidin-1-yl)-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 121186953

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-isocyanato-1-benzothiophene?
The IUPAC name of 5-fluoro-2-isocyanato-1-benzothiophene (CID 83818252) is 5-fluoro-2-isocyanato-1-benzothiophene.
What is the SMILES notation for 5-fluoro-2-isocyanato-1-benzothiophene?
The canonical SMILES for 5-fluoro-2-isocyanato-1-benzothiophene is O=C=Nc1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-2-isocyanato-1-benzothiophene?
The InChIKey is HKWAORDOTYQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H.
What are the key properties of 5-fluoro-2-isocyanato-1-benzothiophene?
5-fluoro-2-isocyanato-1-benzothiophene has a molecular weight of 193.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-isocyanato-1-benzothiophene is sourced from PubChem (CID 83818252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).