6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione

C16H14FNOS — CID 10379313

IUPAC6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cccc(F)c3)cc21
InChIInChI=1S/C16H14FNOS/c1-16(2)13-9-11(10-4-3-5-12(17)8-10)6-7-14(13)18-15(20)19-16/h3-9H,1-2H3,(H,18,20)
InChIKeyJKKKYMAGXVPMSE-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.45
Rot. Bonds1

About 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione

6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (PubChem CID 10379313) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
PubChem CID10379313
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cccc(F)c3)cc21
InChIInChI=1S/C16H14FNOS/c1-16(2)13-9-11(10-4-3-5-12(17)8-10)6-7-14(13)18-15(20)19-16/h3-9H,1-2H3,(H,18,20)
InChIKeyJKKKYMAGXVPMSE-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.45
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

4-(2-cyclopropylethynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 475398
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 9839078
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9904865
6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10087446
6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
CID 10449284
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
6-(3-Fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795451
6-(3-Chlorophenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-thione
CID 9796472
3-(4,4-Dimethyl-2-oxo-2,4-dihydro-1H-benzo[D][1,3]oxazin-6-YL)benzonitrile
CID 9814216
3-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9839134
6-(3-Chloro-5-fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9839495
6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CID 9904610

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (CID 10379313) is 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is CC1(C)OC(=S)Nc2ccc(-c3cccc(F)c3)cc21.
What is the InChIKey of 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is JKKKYMAGXVPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-16(2)13-9-11(10-4-3-5-12(17)8-10)6-7-14(13)18-15(20)19-16/h3-9H,1-2H3,(H,18,20).
What are the key properties of 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 287.36 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 10379313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).