CAS 622-59-3 | 4-Methylphenyl Isothiocyanate | CAS Number 622-59-3

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622-59-3 | 4-Methylphenyl Isothiocyanate

CAS No: 622-59-3 Catalog No: AG003LSG MDL No:MFCD00004813

Product Description

Catalog Number:

AG003LSG

Chemical Name:

4-Methylphenyl Isothiocyanate

CAS Number:

622-59-3

Molecular Formula:

C8H7NS

Molecular Weight:

149.2129

MDL Number:

MFCD00004813

IUPAC Name:

1-isothiocyanato-4-methylbenzene

InChI:

InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

InChI Key:

ABQKHKWXTUVKGF-UHFFFAOYSA-N

SMILES:

S=C=Nc1ccc(cc1)C

EC Number:

210-745-5

Properties

Complexity:

141

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

149.03g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

149.211g/mol

Monoisotopic Mass:

149.03g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

44.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9

Literature

Title	Journal
Structure-activity relationships, ligand efficiency, and lipophilic efficiency profiles of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein.	Journal of medicinal chemistry 20120412
Lacosamide isothiocyanate-based agents: novel agents to target and identify lacosamide receptors.	Journal of medicinal chemistry 20091112
Synthesis, structure, and reactivity of mononuclear RE(I) oximato complexes.	Inorganic chemistry 20070402