6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C16H12BrNO3S — CID 8707515

IUPAC6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3ccc(Br)cc3)cc2N1
InChIInChI=1S/C16H12BrNO3S/c17-11-2-4-12(5-3-11)22-9-14(19)10-1-6-15-13(7-10)18-16(20)8-21-15/h1-7H,8-9H2,(H,18,20)
InChIKeyUAPWDWZCSSYSIH-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.76
Rot. Bonds4

About 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 8707515) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID8707515
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3ccc(Br)cc3)cc2N1
InChIInChI=1S/C16H12BrNO3S/c17-11-2-4-12(5-3-11)22-9-14(19)10-1-6-15-13(7-10)18-16(20)8-21-15/h1-7H,8-9H2,(H,18,20)
InChIKeyUAPWDWZCSSYSIH-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 8707515) is 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3ccc(Br)cc3)cc2N1.
What is the InChIKey of 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UAPWDWZCSSYSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c17-11-2-4-12(5-3-11)22-9-14(19)10-1-6-15-13(7-10)18-16(20)8-21-15/h1-7H,8-9H2,(H,18,20).
What are the key properties of 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 378.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 8707515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).