PFM03

CAT: 0127-BUP20988-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20988-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1558598-48-3

Synonyms

PFM 03

Purity

=98%

Smiles

C(=C1/C(=O)N(C(CC)C)C(=S)S1)C2=CC=C(O)C=C2

Chemical Information

CID 165412593

CAS Number	1558598-48-3
PubChem CID	165412593
IUPAC Name	(5Z)-3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Molecular Formula	C14H15NO2S2
Molecular Weight	293.4
XLogP	3.9
Topological Polar Surface Area	97.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	400

SMILES

CCC(C)N1C(=O)/C(=C/C2=CC=C(C=C2)O)/SC1=S

InChI

InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8-

InChIKey

REONZIRLQDMCHL-WQLSENKSSA-N

Chemical Structure

2D Structure

CAS: 1558598-48-3

CID: 165412593

Formula: C14H15NO2S2

MW: 293.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	293.4
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	293.05442107
Monoisotopic Mass	293.05442107
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP10869-01	PFM01

Catalog	Name
BA4092-5	PFM03