SPDP acid

CAT: 0926-FP27337-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-FP27337-02Size:500 mg

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CAS Number

68617-64-1

Synonyms

3- (2-Pyridyldithio) propanoic acid; 2-Carboxyethyl 2-pyridyl disulfide; 3- (2-Pyridinyldithio) propanoic acid

MDL Number

MFCD18252554

Smiles

C1=CC=NC (=C1) SSCCC (=O) O

Molecular Formula

C8H9NO2S2

Molecular Weight

215.29 g/mol

Controlled

Chemical Information

3-(2-Pyridyldithio)propionic Acid

CAS Number	68617-64-1
PubChem CID	11806088
IUPAC Name	3-(pyridin-2-yldisulfanyl)propanoic acid
Molecular Formula	C8H9NO2S2
Molecular Weight	215.3
XLogP	1.2
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	166

SMILES

C1=CC=NC(=C1)SSCCC(=O)O

InChI

InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)

InChIKey

DJBRKGZFUXKLKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 68617-64-1

CID: 11806088

Formula: C8H9NO2S2

MW: 215.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	215.3
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	215.00747088
Monoisotopic Mass	215.00747088
Topological Polar Surface Area	101 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	166
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