6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione

C14H7ClFNOS2 — CID 71591845

IUPAC6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
SMILESFc1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C14H7ClFNOS2/c15-8-1-6-12-11(7-8)13(19)17(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H
InChIKeyHKQBGEXXGPMAHS-UHFFFAOYSA-N
MW323.80 g/mol
LogP5.47
Rot. Bonds1

About 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione

6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 71591845) has the molecular formula C14H7ClFNOS2 and a molecular weight of 323.80 g/mol. Its IUPAC name is 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID71591845
Molecular FormulaC14H7ClFNOS2
Molecular Weight323.80 g/mol
Exact Mass322.96
IUPAC Name6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
SMILESFc1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C14H7ClFNOS2/c15-8-1-6-12-11(7-8)13(19)17(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H
InChIKeyHKQBGEXXGPMAHS-UHFFFAOYSA-N
XLogP5.47
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.80
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 71591739
6-fluoro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 71591586
3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213235
6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 71591743
3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
CID 52942500
6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 3008077
4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione
CID 23991184
6-chloro-3-[4-(trifluoromethyl)phenyl]-1,3-benzoxazine-2,4-dione
CID 11067824
3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione
CID 102155003
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
7-chloro-2-(4-fluorophenyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852958
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione (CID 71591845) is 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione is Fc1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is HKQBGEXXGPMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNOS2/c15-8-1-6-12-11(7-8)13(19)17(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H.
What are the key properties of 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione?
6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 323.80 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 71591845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).