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

C8H6FNOS — CID 84768962

IUPAC7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESFc1ccc2c(c1)NC(=S)OC2
InChIInChI=1S/C8H6FNOS/c9-6-2-1-5-4-11-8(12)10-7(5)3-6/h1-3H,4H2,(H,10,12)
InChIKeyBWECNVVJEUEEIJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.05
Rot. Bonds

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

7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 84768962) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID84768962
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESFc1ccc2c(c1)NC(=S)OC2
InChIInChI=1S/C8H6FNOS/c9-6-2-1-5-4-11-8(12)10-7(5)3-6/h1-3H,4H2,(H,10,12)
InChIKeyBWECNVVJEUEEIJ-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

6-hydroxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84768412
6-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84773571
5-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione
CID 84768966
6-fluoro-2,2-dimethyl-1,3-dihydroindole
CID 84717066
8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
CID 21153722
7-fluoro-1,4-dihydroquinazolin-3-ium-2-amine
CID 173123103
3,8-difluoro-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 10609540
7-bromo-1,4-dihydro-3,1-benzoxazin-2-one
CID 46856485
5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 126553087
6-fluoro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
CID 22419891
6-fluorospiro[1H-2-benzofuran-3,3'-azetidine]
CID 155895187
6-fluoro-3-methylidene-1,4-dihydroisochromene;methanamine
CID 142279436

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione (CID 84768962) is 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione is Fc1ccc2c(c1)NC(=S)OC2.
What is the InChIKey of 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is BWECNVVJEUEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c9-6-2-1-5-4-11-8(12)10-7(5)3-6/h1-3H,4H2,(H,10,12).
What are the key properties of 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione?
7-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 7-fluoro-1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 84768962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).