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800382-67-6 | 3-Pyridinecarboxylic acid, (3R)-1,2-dithiolane-3-pentanoate (1:1)
CAS No: 800382-67-6 Catalog No: AG005DIL MDL No:
Product Description
Catalog Number:
AG005DIL
Chemical Name:
3-Pyridinecarboxylic acid, (3R)-1,2-dithiolane-3-pentanoate (1:1)
CAS Number:
800382-67-6
Molecular Formula:
C14H19NO4S2
Molecular Weight:
329.4350
IUPAC Name:
5-[(3R)-dithiolan-3-yl]pentanoic acid;pyridine-3-carboxylic acid
InChI:
InChI=1S/C8H14O2S2.C6H5NO2/c9-8(10)4-2-1-3-7-5-6-11-12-7;8-6(9)5-2-1-3-7-4-5/h7H,1-6H2,(H,9,10);1-4H,(H,8,9)/t7-;/m1./s1
InChI Key:
KAJMIEQCSBFGSI-OGFXRTJISA-N
SMILES:
OC(=O)c1cccnc1.OC(=O)CCCC[C@H]1SSCC1
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
329.076g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
329.429g/mol
Monoisotopic Mass:
329.076g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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