Name: Name:Benzene, 1-[(difluoromethyl)thio]-4-isothiocyanato-
Brand: Angene
SKU: AG002I79
Rating: 90 (10 reviews)

Benzene, 1-[(difluoromethyl)thio]-4-isothiocyanato-

CAS No.:

189281-93-4

Catalog Number:

AG002I79

Molecular Formula:

C8H5F2NS2

Molecular Weight:

217.2588

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Product Description

Catalog Number:

AG002I79

Chemical Name:

Benzene, 1-[(difluoromethyl)thio]-4-isothiocyanato-

CAS Number:

189281-93-4

Molecular Formula:

C8H5F2NS2

Molecular Weight:

217.2588

MDL Number:

MFCD03147399

IUPAC Name:

1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene

InChI:

InChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H

InChI Key:

IAEWPVPRODRVHA-UHFFFAOYSA-N

SMILES:

S=C=Nc1ccc(cc1)SC(F)F

Properties

Complexity:

196

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

216.983g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

217.252g/mol

Monoisotopic Mass:

216.983g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

69.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.8

Literature

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