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CAT: 0127-BUP11729-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11729-02Size:50 mg

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CAS Number

57757-57-0

Purity

=95%

Smiles

O(C(CCSSCCC(ON1C(=O)CCC1=O)=O)=O)N2C(=O)CCC2=O

Chemical Information

3,3'-Dithiobis(succinimidyl propionate)

used to study interactions of structural proteins; RN given refers to unlabeled cpd

CAS Number	57757-57-0
PubChem CID	93313
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
Molecular Formula	C14H16N2O8S2
Molecular Weight	404.4
XLogP	-1.2
Topological Polar Surface Area	178
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Heavy Atom Count	26
Formal Charge	0
Complexity	552

SMILES

C1CC(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CCC2=O

InChI

InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2

InChIKey

FXYPGCIGRDZWNR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57757-57-0

CID: 93313

Formula: C14H16N2O8S2

MW: 404.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	404.4
XLogP3	-1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	404.03480782
Monoisotopic Mass	404.03480782
Topological Polar Surface Area	178 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	552
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