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138116-39-9 | Ethanethioic acid, S-[(2-amino-3-pyridinyl)methyl] ester
CAS No: 138116-39-9 Catalog No: AG00180M MDL No:MFCD28660865
Product Description
Catalog Number:
AG00180M
Chemical Name:
Ethanethioic acid, S-[(2-amino-3-pyridinyl)methyl] ester
CAS Number:
138116-39-9
Molecular Formula:
C8H10N2OS
Molecular Weight:
182.2428
MDL Number:
MFCD28660865
IUPAC Name:
S-[(2-aminopyridin-3-yl)methyl] ethanethioate
InChI:
InChI=1S/C8H10N2OS/c1-6(11)12-5-7-3-2-4-10-8(7)9/h2-4H,5H2,1H3,(H2,9,10)
InChI Key:
KZNJBZRFIYCXMN-UHFFFAOYSA-N
SMILES:
CC(=O)SCc1cccnc1N
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.241g/mol
Monoisotopic Mass:
182.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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