Name: Name:1-chloro-2-isothiocyanato-3,5-dimethylbenzene
Brand: Angene
SKU: AG019OT8
Rating: 90 (10 reviews)

1-chloro-2-isothiocyanato-3,5-dimethylbenzene

CAS No.:

871909-88-5

Catalog Number:

AG019OT8

Molecular Formula:

C9H8ClNS

Molecular Weight:

197.6845

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Product Description

Catalog Number:

AG019OT8

Chemical Name:

1-chloro-2-isothiocyanato-3,5-dimethylbenzene

CAS Number:

871909-88-5

Molecular Formula:

C9H8ClNS

Molecular Weight:

197.6845

MDL Number:

MFCD07681944

IUPAC Name:

1-chloro-2-isothiocyanato-3,5-dimethylbenzene

InChI:

InChI=1S/C9H8ClNS/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3

InChI Key:

BZMBGNFFOMXBCL-UHFFFAOYSA-N

SMILES:

S=C=Nc1c(C)cc(cc1Cl)C

Properties

Complexity:

201

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

197.007g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

197.68g/mol

Monoisotopic Mass:

197.007g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

44.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.7

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101