6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

C18H16BrNOS2 — CID 52945033

IUPAC6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C18H16BrNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-10-13(19)6-9-16(15)21-18(20)23/h4-11H,3H2,1-2H3
InChIKeyBVBSSKNRXSMIHT-UHFFFAOYSA-N
MW406.37 g/mol
LogP6.96
Rot. Bonds3

About 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52945033) has the molecular formula C18H16BrNOS2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52945033
Molecular FormulaC18H16BrNOS2
Molecular Weight406.37 g/mol
Exact Mass404.99
IUPAC Name6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C18H16BrNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-10-13(19)6-9-16(15)21-18(20)23/h4-11H,3H2,1-2H3
InChIKeyBVBSSKNRXSMIHT-UHFFFAOYSA-N
XLogP6.96
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 56.96
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 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52945033) is 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is CCC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1.
What is the InChIKey of 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is BVBSSKNRXSMIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-10-13(19)6-9-16(15)21-18(20)23/h4-11H,3H2,1-2H3.
What are the key properties of 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 406.37 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-butan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52945033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).