2-Methoxy-5-methylphenyl isothiocyanate

CAT: 0024-sc-225451Size: 2 gDry Ice: NoHazardous: No

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CAS Number

190774-56-2

Chemical Information

2-Methoxy-5-methylphenyl isothiocyanate

CAS Number	190774-56-2
PubChem CID	601672
IUPAC Name	2-isothiocyanato-1-methoxy-4-methylbenzene
Molecular Formula	C9H9NOS
Molecular Weight	179.24
XLogP	3.8
Topological Polar Surface Area	53.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	189

SMILES

CC1=CC(=C(C=C1)OC)N=C=S

InChI

InChI=1S/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3

InChIKey

CYKFAZDMLSXWKZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 190774-56-2

CID: 601672

Formula: C9H9NOS

MW: 179.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.24
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	179.04048508
Monoisotopic Mass	179.04048508
Topological Polar Surface Area	53.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	189
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
Compound Is Canonicalized	Yes

Catalog	Name
sc-284276	4-Methoxy-2-methylphenyl isothiocyanate
sc-284276A	4-Methoxy-2-methylphenyl isothiocyanate
sc-321749A	2-Fluoro-5-methylphenyl isothiocyanate
sc-321749	2-Fluoro-5-methylphenyl isothiocyanate
sc-226944	5-Chloro-2-methylphenyl isothiocyanate
sc-283193A	2-Methoxy-5-nitrophenyl isothiocyanate
sc-283193	2-Methoxy-5-nitrophenyl isothiocyanate
sc-230466	2-Methoxy-5-methylphenyl isocyanate
sc-274964	(2-methoxy-5-methylphenyl) acetonitrile
sc-304780	2- (2-Methoxy-5-methylphenyl) azepane

Catalog	Name
OR1021728-01	4-Methoxy-2-methylphenyl isothiocyanate
PC3823W-01	5-Fluoro-2-methylphenyl isothiocyanate
OR28887-01	5-Chloro-2-methylphenyl isothiocyanate
OR28816-01	2-methylphenyl isothiocyanate
OR1021293	2-Methoxy-5-nitrophenyl isothiocyanate
OR322188-01	(2-Methoxy-5-phenyl) phenyl isothiocyanate
OR30196-01	4-Methylphenyl isothiocyanate
OR3063	4-Bromo-2-methylphenyl isothiocyanate
OR0564-01	2-Isopropyl-6-methylphenyl isothiocyanate
OR28815	3-Methylphenyl isothiocyanate