5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one

C9H7FN2OS — CID 167998103

IUPAC5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1C(=O)C2C(F)=CC=CC2=NC1=S
InChIInChI=1S/C9H7FN2OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3
InChIKeyARSQSHRFGUMUOJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.22
Rot. Bonds

About 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one

5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167998103) has the molecular formula C9H7FN2OS and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167998103
Molecular FormulaC9H7FN2OS
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Name5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1C(=O)C2C(F)=CC=CC2=NC1=S
InChIInChI=1S/C9H7FN2OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3
InChIKeyARSQSHRFGUMUOJ-UHFFFAOYSA-N
XLogP1.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 167998103) is 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one is CN1C(=O)C2C(F)=CC=CC2=NC1=S.
What is the InChIKey of 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is ARSQSHRFGUMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4,7H,1H3.
What are the key properties of 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 210.23 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167998103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).