2-[(2,6-dimethyl-2H-pyran-4-yl)sulfanyl]-1-(2-nitrophenyl)ethanone 5330-90-5

Details:

Identification and Related Records
【Name】
2-[(2,6-dimethyl-2H-pyran-4-yl)sulfanyl]-1-(2-nitrophenyl)ethanone
【Iupac name】
2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-(2-nitrophenyl)ethanone
【CAS Registry number】
5330-90-5
【Synonyms】
NSC2537
5330-90-5
Pyrylium, 2,6-dimethyl-4-((2-(2-nitrophenyl)-2-oxoethyl)thio)-
Pyrylium, 2,6-dimethyl-4-[[2-(2-nitrophenyl)-2-oxoethyl]thio]-
AC1LARXJ
NSC 2537
2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-(2-nitrophenyl)ethanone
【Molecular Formula】
C15H15NO4S (Products with the same molecular formula)
【Molecular Weight】
305.3489
【Inchi】
InChI=1/C15H15NO4S/c1-10-7-12(8-11(2)20-10)21-9-15(17)13-5-3-4-6-14(13)16(18)19/h3-8,10H,9H2,1-2H3
【Canonical SMILES】
CC1=CC(=CC(=[O+]1)C)SCC(=O)C2=CC=CC=C2[N+](=O)[O-]
【MOL File】
5330-90-5.mol
Chemical and Physical Properties
【Density】
1.3g/cm3
【Boiling Point】
467.4°C at 760 mmHg
【Refractive Index】
1.612
【Flash Point】
236.5°C
【Computed Properties】
Molecular Weight:304.34096 [g/mol]
Molecular Formula:C15H14NO4S+
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:304.064354
MonoIsotopic Mass:304.064354
Topological Polar Surface Area:89.2
Heavy Atom Count:21
Formal Charge:1
Complexity:374
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:65