6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

C15H10BrNO2S — CID 52946889

IUPAC6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C15H10BrNO2S/c1-9-2-5-11(6-3-9)17-14(20)12-8-10(16)4-7-13(12)19-15(17)18/h2-8H,1H3
InChIKeyQYDFGAUIIKRONV-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.38
Rot. Bonds1

About 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52946889) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52946889
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C15H10BrNO2S/c1-9-2-5-11(6-3-9)17-14(20)12-8-10(16)4-7-13(12)19-15(17)18/h2-8H,1H3
InChIKeyQYDFGAUIIKRONV-UHFFFAOYSA-N
XLogP4.38
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.38
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-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52946889) is 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is Cc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1.
What is the InChIKey of 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is QYDFGAUIIKRONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c1-9-2-5-11(6-3-9)17-14(20)12-8-10(16)4-7-13(12)19-15(17)18/h2-8H,1H3.
What are the key properties of 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 348.22 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52946889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).