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

C8H7NO2S — CID 84768412

IUPAC6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESOc1ccc2c(c1)COC(=S)N2
InChIInChI=1S/C8H7NO2S/c10-6-1-2-7-5(3-6)4-11-8(12)9-7/h1-3,10H,4H2,(H,9,12)
InChIKeyMDFRVCYECGMBND-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.62
Rot. Bonds

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

6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 84768412) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID84768412
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESOc1ccc2c(c1)COC(=S)N2
InChIInChI=1S/C8H7NO2S/c10-6-1-2-7-5(3-6)4-11-8(12)9-7/h1-3,10H,4H2,(H,9,12)
InChIKeyMDFRVCYECGMBND-UHFFFAOYSA-N
XLogP1.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84773571
4,4-dideuterio-6-hydroxy-1,3-dihydroquinolin-2-one
CID 59504541
2,3-dihydro-1H-benzimidazol-5-ol
CID 141046300
2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide
CID 122156708
4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
CID 117246887
7-amino-4H-1,4-benzoxazine-3-thione
CID 86593929
2-(difluoromethyl)-2,3-dihydro-1H-indol-5-ol
CID 84659924
2-(4-hydroxyphenyl)-2,3-dihydro-1H-indol-5-ol
CID 84691197
methylphosphane;1,2,3,4-tetrahydroquinolin-6-ol
CID 143733267
4-fluoro-4-methyl-1,2,3,5-tetrahydro-1-benzazepin-7-ol
CID 84720475
2-bromo-6H-benzo[c]chromene-3,8-diol
CID 150096305
3,3-dimethyl-1H-2-benzofuran-5-ol
CID 57076460

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione (CID 84768412) is 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione is Oc1ccc2c(c1)COC(=S)N2.
What is the InChIKey of 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is MDFRVCYECGMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-6-1-2-7-5(3-6)4-11-8(12)9-7/h1-3,10H,4H2,(H,9,12).
What are the key properties of 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione?
6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione has a molecular weight of 181.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 84768412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).