8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one

C8H3BrClNO2S — CID 5161407

IUPAC8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2c(Br)cc(Cl)cc12
InChIInChI=1S/C8H3BrClNO2S/c9-5-2-3(10)1-4-6(5)13-8(14)11-7(4)12/h1-2H,(H,11,12,14)
InChIKeyDODJTZYKMROXQE-UHFFFAOYSA-N
MW292.54 g/mol
LogP3.27
Rot. Bonds

About 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one

8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one (PubChem CID 5161407) has the molecular formula C8H3BrClNO2S and a molecular weight of 292.54 g/mol. Its IUPAC name is 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one
PubChem CID5161407
Molecular FormulaC8H3BrClNO2S
Molecular Weight292.54 g/mol
Exact Mass290.88
IUPAC Name8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one
SMILESO=c1[nH]c(=S)oc2c(Br)cc(Cl)cc12
InChIInChI=1S/C8H3BrClNO2S/c9-5-2-3(10)1-4-6(5)13-8(14)11-7(4)12/h1-2H,(H,11,12,14)
InChIKeyDODJTZYKMROXQE-UHFFFAOYSA-N
XLogP3.27
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one?
The IUPAC name of 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one (CID 5161407) is 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one.
What is the SMILES notation for 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one?
The canonical SMILES for 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one is O=c1[nH]c(=S)oc2c(Br)cc(Cl)cc12.
What is the InChIKey of 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one?
The InChIKey is DODJTZYKMROXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClNO2S/c9-5-2-3(10)1-4-6(5)13-8(14)11-7(4)12/h1-2H,(H,11,12,14).
What are the key properties of 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one?
8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one has a molecular weight of 292.54 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-2-sulfanylidene-1,3-benzoxazin-4-one is sourced from PubChem (CID 5161407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).