Dithiopyr

CAT: 1299-RG-A260998-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A260998-04Size:100 mg

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CAS Number

97886-45-8

Synonyms

Dithiopyr

Molecular Formula

C15H16F5NO2S2

Molecular Weight

401.42

Product Name Synonym

Dithiopyr

Chemical Information

Dithiopyr

Dithiopyr is a member of pyridines, an organofluorine compound and a thioester.

CAS Number	97886-45-8
PubChem CID	91757
IUPAC Name	3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
Molecular Formula	C15H16F5NO2S2
Molecular Weight	401.4
XLogP	4.8
Topological Polar Surface Area	97.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	487

SMILES

CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC

InChI

InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

InChIKey

YUBJPYNSGLJZPQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 97886-45-8

CID: 91757

Formula: C15H16F5NO2S2

MW: 401.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	401.4
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	401.05426191
Monoisotopic Mass	401.05426191
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	487
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
CS-ED-01986	Dithiopyr