6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one

C8H6BrNO2S — CID 43152991

IUPAC6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S)c(Br)cc2N1
InChIInChI=1S/C8H6BrNO2S/c9-4-1-5-6(2-7(4)13)12-3-8(11)10-5/h1-2,13H,3H2,(H,10,11)
InChIKeyHGOOUVFEJOMPTH-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.07
Rot. Bonds

About 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one

6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 43152991) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID43152991
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S)c(Br)cc2N1
InChIInChI=1S/C8H6BrNO2S/c9-4-1-5-6(2-7(4)13)12-3-8(11)10-5/h1-2,13H,3H2,(H,10,11)
InChIKeyHGOOUVFEJOMPTH-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one (CID 43152991) is 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HGOOUVFEJOMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c9-4-1-5-6(2-7(4)13)12-3-8(11)10-5/h1-2,13H,3H2,(H,10,11).
What are the key properties of 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one?
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 260.11 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43152991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).