91F

2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one

Created:	2013-06-20
Last modified:	2014-09-05

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1 entries where 91F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 91F

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Chemical Component Summary
Name	2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
Formula	C₁₅ H₁₂ N₂ O S
Molecular Weight	268.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2
SMILES	CACTVS	3.385	CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.385	CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.9.2	CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKey	InChI	1.03	RINHPBSTNZTFJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2207977, 135476414

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