3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione

C15H10BrNOS2 — CID 46838520

IUPAC3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H10BrNOS2/c16-11-6-7-13-12(8-11)14(19)17(15(20)18-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMVXOKOVYKZGWJK-UHFFFAOYSA-N
MW364.29 g/mol
LogP5.50
Rot. Bonds2

About 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione

3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione (PubChem CID 46838520) has the molecular formula C15H10BrNOS2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione
PubChem CID46838520
Molecular FormulaC15H10BrNOS2
Molecular Weight364.29 g/mol
Exact Mass362.94
IUPAC Name3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H10BrNOS2/c16-11-6-7-13-12(8-11)14(19)17(15(20)18-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMVXOKOVYKZGWJK-UHFFFAOYSA-N
XLogP5.50
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione (CID 46838520) is 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione is S=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione?
The InChIKey is MVXOKOVYKZGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNOS2/c16-11-6-7-13-12(8-11)14(19)17(15(20)18-13)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione?
3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione has a molecular weight of 364.29 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 46838520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).