7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C8H3BrClFN2OS — CID 166165298

IUPAC7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C8H3BrClFN2OS/c9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14/h1H,(H2,12,13,14,15)
InChIKeyRNMJKYCPFCDYMD-UHFFFAOYSA-N
MW309.55 g/mol
LogP3.14
Rot. Bonds

About 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 166165298) has the molecular formula C8H3BrClFN2OS and a molecular weight of 309.55 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID166165298
Molecular FormulaC8H3BrClFN2OS
Molecular Weight309.55 g/mol
Exact Mass307.88
IUPAC Name7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C8H3BrClFN2OS/c9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14/h1H,(H2,12,13,14,15)
InChIKeyRNMJKYCPFCDYMD-UHFFFAOYSA-N
XLogP3.14
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 166165298) is 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is O=c1[nH]c(=S)[nH]c2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RNMJKYCPFCDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClFN2OS/c9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14/h1H,(H2,12,13,14,15).
What are the key properties of 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 309.55 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 166165298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).