6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione

C9H9NO2S — CID 84773571

IUPAC6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESCOc1ccc2c(c1)COC(=S)N2
InChIInChI=1S/C9H9NO2S/c1-11-7-2-3-8-6(4-7)5-12-9(13)10-8/h2-4H,5H2,1H3,(H,10,13)
InChIKeyJEAGKPANNNAGKM-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.92
Rot. Bonds1

About 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione

6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 84773571) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID84773571
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESCOc1ccc2c(c1)COC(=S)N2
InChIInChI=1S/C9H9NO2S/c1-11-7-2-3-8-6(4-7)5-12-9(13)10-8/h2-4H,5H2,1H3,(H,10,13)
InChIKeyJEAGKPANNNAGKM-UHFFFAOYSA-N
XLogP1.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84768412
7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84768962
7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride
CID 70677274
7-methoxy-3,4-dihydro-1H-quinazoline-2-thione
CID 84773181
7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione
CID 84773574
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090554
6-methoxy-3,3-dimethyl-1,4-dihydroisochromene
CID 57120013
6-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 12715494
7-methoxy-2,3,5,10-tetrahydroimidazo[2,1-b]quinazoline
CID 121223739
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol
CID 158837669

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione (CID 84773571) is 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione is COc1ccc2c(c1)COC(=S)N2.
What is the InChIKey of 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is JEAGKPANNNAGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-11-7-2-3-8-6(4-7)5-12-9(13)10-8/h2-4H,5H2,1H3,(H,10,13).
What are the key properties of 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione has a molecular weight of 195.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 84773571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).