Name: Name:3,3-Bis(methylthio)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile
Brand: Angene
SKU: AG000CMP
Rating: 90 (10 reviews)

3,3-Bis(methylthio)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile

CAS No.:

116492-97-8

Catalog Number:

AG000CMP

Molecular Formula:

C13H10F3NOS2

Molecular Weight:

317.3498

Pack Size

Purity

Availability

Location

Price(USD)

Quantity

250mg

97%

1 week

United States

$94

- +

97%

1 week

United States

$205

- +

Product Description

Catalog Number:

AG000CMP

Chemical Name:

3,3-Bis(methylthio)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile

CAS Number:

116492-97-8

Molecular Formula:

C13H10F3NOS2

Molecular Weight:

317.3498

MDL Number:

MFCD00174303

IUPAC Name:

3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile

InChI:

InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3

InChI Key:

AWHHDJOLSFGHQP-UHFFFAOYSA-N

SMILES:

N#CC(=C(SC)SC)C(=O)c1cccc(c1)C(F)(F)F

Properties

Complexity:

444

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

317.016g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

317.344g/mol

Monoisotopic Mass:

317.016g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9

Literature

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

Properties