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

C9H9NO2S — CID 84773574

IUPAC7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione
SMILESCOc1ccc2c(c1)OC(=S)NC2
InChIInChI=1S/C9H9NO2S/c1-11-7-3-2-6-5-10-9(13)12-8(6)4-7/h2-4H,5H2,1H3,(H,10,13)
InChIKeyHJWUUJZMPSSOSH-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.46
Rot. Bonds1

About 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione

7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione (PubChem CID 84773574) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione
PubChem CID84773574
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione
SMILESCOc1ccc2c(c1)OC(=S)NC2
InChIInChI=1S/C9H9NO2S/c1-11-7-3-2-6-5-10-9(13)12-8(6)4-7/h2-4H,5H2,1H3,(H,10,13)
InChIKeyHJWUUJZMPSSOSH-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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

7-methoxy-3,4-dihydro-1H-quinazoline-2-thione
CID 84773181
6-methoxy-3,4-dihydro-1,3-benzoxazin-2-one
CID 19095507
6-methoxy-3-methyl-1,2-dihydroisoquinoline
CID 69142122
6-methoxy-3,4-dihydro-1,4-benzoxazin-2-one
CID 84656764
6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84773571
8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one
CID 54562668
ethane;7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 143868283
2-(dinaphthalen-2-ylmethylidene)-6-methoxy-3H-1-benzofuran
CID 175127889
3-(4-hydroxyphenyl)-7-methoxy-4H-1,3-benzoxazin-2-one
CID 68685441
2,7-dimethoxy-3,4-dihydro-2H-chromene
CID 14415640
1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinoline
CID 134564811
6-methoxy-3,4-dihydro-1H-2λ6,3-benzothiazine 2,2-dioxide
CID 155295067

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione?
The IUPAC name of 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione (CID 84773574) is 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione.
What is the SMILES notation for 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione?
The canonical SMILES for 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione is COc1ccc2c(c1)OC(=S)NC2.
What is the InChIKey of 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione?
The InChIKey is HJWUUJZMPSSOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-11-7-3-2-6-5-10-9(13)12-8(6)4-7/h2-4H,5H2,1H3,(H,10,13).
What are the key properties of 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione?
7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione has a molecular weight of 195.24 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-1,3-benzoxazine-2-thione is sourced from PubChem (CID 84773574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).