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827325-96-2 | Pentanoic acid, 2,4-dimethyl-2-[(1-piperidinylthioxomethyl)thio]-
CAS No: 827325-96-2 Catalog No: AG004UWQ MDL No:
Product Description
Catalog Number:
AG004UWQ
Chemical Name:
Pentanoic acid, 2,4-dimethyl-2-[(1-piperidinylthioxomethyl)thio]-
CAS Number:
827325-96-2
Molecular Formula:
C13H23NO2S2
Molecular Weight:
289.4572
IUPAC Name:
2,4-dimethyl-2-(piperidine-1-carbothioylsulfanyl)pentanoic acid
InChI:
InChI=1S/C13H23NO2S2/c1-10(2)9-13(3,11(15)16)18-12(17)14-7-5-4-6-8-14/h10H,4-9H2,1-3H3,(H,15,16)
InChI Key:
UOVVJAHOFBILDH-UHFFFAOYSA-N
SMILES:
CC(CC(C(=O)O)(SC(=S)N1CCCCC1)C)C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.117g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.452g/mol
Monoisotopic Mass:
289.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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