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919989-96-1

919989-96-1 | 1,2-Dithiolane-3-pentanethioic acid, S-2-pyridinyl ester

CAS No: 919989-96-1 Catalog No: AG006GBW MDL No:

Product Description

Catalog Number:
AG006GBW
Chemical Name:
1,2-Dithiolane-3-pentanethioic acid, S-2-pyridinyl ester
CAS Number:
919989-96-1
Molecular Formula:
C13H17NOS3
Molecular Weight:
299.4752
IUPAC Name:
S-pyridin-2-yl 5-(dithiolan-3-yl)pentanethioate
InChI:
InChI=1S/C13H17NOS3/c15-13(17-12-6-3-4-9-14-12)7-2-1-5-11-8-10-16-18-11/h3-4,6,9,11H,1-2,5,7-8,10H2
InChI Key:
CMJPYLQEQNKVNG-UHFFFAOYSA-N
SMILES:
O=C(Sc1ccccn1)CCCCC1SSCC1

Properties

Complexity:
263  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.047g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.465g/mol
Monoisotopic Mass:
299.047g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  

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