6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one

C11H9FN2OS — CID 73325938

IUPAC6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESC=CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C11H9FN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h2-4,6,8H,1,5H2
InChIKeyTYFWDEQKCYPHFQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds2

About 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one

6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 73325938) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID73325938
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESC=CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C11H9FN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h2-4,6,8H,1,5H2
InChIKeyTYFWDEQKCYPHFQ-UHFFFAOYSA-N
XLogP1.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 73325938) is 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one is C=CCN1C(=O)C2C=C(F)C=CC2=NC1=S.
What is the InChIKey of 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is TYFWDEQKCYPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h2-4,6,8H,1,5H2.
What are the key properties of 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one?
6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 236.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-prop-2-enyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 73325938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).