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81994-78-7 | Propanoic acid, 3-[(1-piperidinylthioxomethyl)thio]-
CAS No: 81994-78-7 Catalog No: AG0054CF MDL No:
Product Description
Catalog Number:
AG0054CF
Chemical Name:
Propanoic acid, 3-[(1-piperidinylthioxomethyl)thio]-
CAS Number:
81994-78-7
Molecular Formula:
C9H15NO2S2
Molecular Weight:
233.3509
IUPAC Name:
3-(piperidine-1-carbothioylsulfanyl)propanoic acid
InChI:
InChI=1S/C9H15NO2S2/c11-8(12)4-7-14-9(13)10-5-2-1-3-6-10/h1-7H2,(H,11,12)
InChI Key:
HIQRGZLRYIIPLT-UHFFFAOYSA-N
SMILES:
S=C(N1CCCCC1)SCCC(=O)O
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.054g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.344g/mol
Monoisotopic Mass:
233.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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