SMPT

CAT: 0127-OR471236-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR471236-01Size:50 mg

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

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CAS Number

112241-19-7

MDL Number

MFCD00083161

Purity

96%

Smiles

CC (SSc1ccccn1) c2ccc (cc2) C (=O) ON3C (=O) CCC3=O

Chemical Information

4-Succinimidyloxycarbonyl-alpha-methyl-alpha(2-pyridyldithio)toluene

CAS Number	112241-19-7
PubChem CID	130706
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
Molecular Formula	C18H16N2O4S2
Molecular Weight	388.5
XLogP	2.6
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	521

SMILES

CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3

InChI

InChI=1S/C18H16N2O4S2/c1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3

InChIKey

GKSPIZSKQWTXQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 112241-19-7

CID: 130706

Formula: C18H16N2O4S2

MW: 388.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.5
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	388.05514934
Monoisotopic Mass	388.05514934
Topological Polar Surface Area	127 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	521
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1040404-01	SMPH Crosslinker

Catalog	Name
MBS5771542	SMPT