6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one

C9H6F2N2OS — CID 167998131

IUPAC6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1C(=O)C2C=C(F)C(F)=CC2=NC1=S
InChIInChI=1S/C9H6F2N2OS/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-4H,1H3
InChIKeyMIGARUTUPSOKED-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.52
Rot. Bonds

About 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one

6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167998131) has the molecular formula C9H6F2N2OS and a molecular weight of 228.22 g/mol. Its IUPAC name is 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167998131
Molecular FormulaC9H6F2N2OS
Molecular Weight228.22 g/mol
Exact Mass228.02
IUPAC Name6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN1C(=O)C2C=C(F)C(F)=CC2=NC1=S
InChIInChI=1S/C9H6F2N2OS/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-4H,1H3
InChIKeyMIGARUTUPSOKED-UHFFFAOYSA-N
XLogP1.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.52
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 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 167998131) is 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one is CN1C(=O)C2C=C(F)C(F)=CC2=NC1=S.
What is the InChIKey of 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is MIGARUTUPSOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2OS/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-4H,1H3.
What are the key properties of 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one?
6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 228.22 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).