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

C16H12BrNO2S — CID 52942403

IUPAC6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C16H12BrNO2S/c1-2-10-3-6-12(7-4-10)18-15(21)13-9-11(17)5-8-14(13)20-16(18)19/h3-9H,2H2,1H3
InChIKeyOWBOUWPYFHXWHY-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.64
Rot. Bonds2

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

6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52942403) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52942403
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C16H12BrNO2S/c1-2-10-3-6-12(7-4-10)18-15(21)13-9-11(17)5-8-14(13)20-16(18)19/h3-9H,2H2,1H3
InChIKeyOWBOUWPYFHXWHY-UHFFFAOYSA-N
XLogP4.64
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.64
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-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52942403) is 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is CCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=S)cc1.
What is the InChIKey of 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is OWBOUWPYFHXWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-2-10-3-6-12(7-4-10)18-15(21)13-9-11(17)5-8-14(13)20-16(18)19/h3-9H,2H2,1H3.
What are the key properties of 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 362.25 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-ethylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52942403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).