6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione

C15H9Cl2NOS2 — CID 3008077

IUPAC6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc(-n2c(=S)oc3c(Cl)cc(Cl)cc3c2=S)cc1
InChIInChI=1S/C15H9Cl2NOS2/c1-8-2-4-10(5-3-8)18-14(20)11-6-9(16)7-12(17)13(11)19-15(18)21/h2-7H,1H3
InChIKeyFKPHBISTHOMACK-UHFFFAOYSA-N
MW354.28 g/mol
LogP6.30
Rot. Bonds1

About 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione

6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 3008077) has the molecular formula C15H9Cl2NOS2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID3008077
Molecular FormulaC15H9Cl2NOS2
Molecular Weight354.28 g/mol
Exact Mass352.95
IUPAC Name6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc(-n2c(=S)oc3c(Cl)cc(Cl)cc3c2=S)cc1
InChIInChI=1S/C15H9Cl2NOS2/c1-8-2-4-10(5-3-8)18-14(20)11-6-9(16)7-12(17)13(11)19-15(18)21/h2-7H,1H3
InChIKeyFKPHBISTHOMACK-UHFFFAOYSA-N
XLogP6.30
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.28
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,8-dichloro-3-(4-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione (CID 3008077) is 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione is Cc1ccc(-n2c(=S)oc3c(Cl)cc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is FKPHBISTHOMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NOS2/c1-8-2-4-10(5-3-8)18-14(20)11-6-9(16)7-12(17)13(11)19-15(18)21/h2-7H,1H3.
What are the key properties of 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 354.28 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 3008077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).