3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one

C15H10BrNO2S — CID 46838383

IUPAC3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H10BrNO2S/c16-11-6-7-13-12(8-11)14(20)17(15(18)19-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyIXEXVYFZEZDPOJ-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.13
Rot. Bonds2

About 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one

3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 46838383) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID46838383
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H10BrNO2S/c16-11-6-7-13-12(8-11)14(20)17(15(18)19-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyIXEXVYFZEZDPOJ-UHFFFAOYSA-N
XLogP4.13
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.13
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-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one (CID 46838383) is 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one is O=c1oc2ccc(Br)cc2c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is IXEXVYFZEZDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c16-11-6-7-13-12(8-11)14(20)17(15(18)19-13)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one?
3-benzyl-6-bromo-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 348.22 g/mol, XLogP of 4.13, 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-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 46838383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).