5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione

C8H6FNOS — CID 84768966

IUPAC5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESFc1cccc2c1COC(=S)N2
InChIInChI=1S/C8H6FNOS/c9-6-2-1-3-7-5(6)4-11-8(12)10-7/h1-3H,4H2,(H,10,12)
InChIKeyMYKFXOBKXANYIY-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.05
Rot. Bonds

About 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione

5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 84768966) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID84768966
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESFc1cccc2c1COC(=S)N2
InChIInChI=1S/C8H6FNOS/c9-6-2-1-3-7-5(6)4-11-8(12)10-7/h1-3H,4H2,(H,10,12)
InChIKeyMYKFXOBKXANYIY-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84773577
7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84768962
4-fluoro-2,2-dimethyl-1,3-dihydroindole
CID 84717067
2-ethyl-4-fluoro-2-methyl-1,3-dihydroindole
CID 84718198
(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129390859
4-fluoro-2-methyl-2,3-dihydro-1H-indole
CID 57388225
5-ethyl-1,4-dihydro-3,1-benzoxazin-2-one
CID 142944194
2-(4-fluoro-3-methyl-1,2-dihydroindol-3-yl)-N,N-dimethylethanamine
CID 169244302
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
4,5-difluoro-4-methyl-2,3-dihydro-1H-quinoline
CID 84718702
2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
CID 84803409
(3aS)-8-fluoro-3a-methyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 139091589

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione (CID 84768966) is 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione is Fc1cccc2c1COC(=S)N2.
What is the InChIKey of 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is MYKFXOBKXANYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c9-6-2-1-3-7-5(6)4-11-8(12)10-7/h1-3H,4H2,(H,10,12).
What are the key properties of 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione has a molecular weight of 183.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 84768966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).