PKM2-IN-1 50mg

CAT: 0628-A20086-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A20086-50Size:50 mg

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

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CAS Number

94164-88-2

Chemical Information

Pkm2-IN-1

CAS Number	94164-88-2
PubChem CID	131698387
IUPAC Name	(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
Molecular Formula	C18H19NO2S2
Molecular Weight	345.5
XLogP	3.5
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	549

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3

InChI

InChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3

InChIKey

STAFOGVMELKGRI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 94164-88-2

CID: 131698387

Formula: C18H19NO2S2

MW: 345.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	345.5
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	345.08572120
Monoisotopic Mass	345.08572120
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	549
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

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