SPDB

CAT: 0926-QEA08806-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-QEA08806-01Size:50 mg

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

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CAS Number

115088-06-7

MDL Number

MFCD20229028

Smiles

C1CC (=O) N (C1=O) OC (=O) CCCSSC2=CC=CC=N2

Molecular Formula

C13H14N2O4S2

Molecular Weight

326.39 g/mol

Controlled

Chemical Information

N-Succinimidyl 4-(2-pyridyldithio)butanoate

CAS Number	115088-06-7
PubChem CID	11551591
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate
Molecular Formula	C13H14N2O4S2
Molecular Weight	326.4
XLogP	1
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	21
Formal Charge	0
Complexity	390

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2

InChI

InChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2

InChIKey

JSHOVKSMJRQOGY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 115088-06-7

CID: 11551591

Formula: C13H14N2O4S2

MW: 326.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.4
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	326.03949928
Monoisotopic Mass	326.03949928
Topological Polar Surface Area	127 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	390
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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