CAS 138206-46-9

1 2D Structure

CAS 138206-46-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-1-imidazol-1-yl-2-methylsulfanylethenyl]phenol

2.1.2 InChI

InChI=1S/C12H12N2OS/c1-16-8-11(14-7-6-13-9-14)10-4-2-3-5-12(10)15/h2-9,15H,1H3/b11-8-

2.1.3 InChI Key

MBUZHIHQQRWZON-FLIBITNWSA-N

2.1.4 Canonical SMILES

CSC=C(C1=CC=CC=C1O)N2C=CN=C2

2.1.5 Isomeric SMILES

CS/C=C(/C1=CC=CC=C1O)\N2C=CN=C2

2.2 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂N₂OS
Molecular Weight	232.30 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.4
Heavy Atom Count	16
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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