70702450
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5.4641
6.3301
8.0622
4.5981
6.3301
7.1962
3.732
8.0622
7.1962
6.3301
2.866
3.732
8.0622
7.1962
2
2.866
8.0622
2
4.1996
4.9966
8.2742
8.6728
5.7932
2.866
4.269
8.6822
8.0622
7.4422
7.1962
1.4631
2.866
8.5991
1.4631
-0.25
1.25
-0.75
-0.75
-0.75
-0.25
-0.25
1.25
0.75
-1.75
-0.75
0.75
2.25
-2.25
-0.25
1.25
-1.75
0.75
-1.225
-1.225
0.6674
1.3577
-2.06
-1.37
1.06
2.25
2.87
2.25
-2.87
-0.56
1.87
-2.06
1.06
8
8
8
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8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
263
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07220004000000000000000000000000000000000003C400000000000000001C000001E04000000000C0CC5DE04BE8192081008A803B4774400828020370A3008D83DB864D80820F2E095B1842108608000E8C9071888800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(3-benzylsulfanyl-2-pyridyl)propan-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[3-(phenylmethylthio)-2-pyridinyl]-1-propanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(3-benzylsulfanylpyridin-2-yl)propan-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[3-(phenylmethylsulfanyl)pyridin-2-yl]propan-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[3-(benzylthio)-2-pyridyl]propan-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H15NOS/c1-2-13(17)15-14(9-6-10-16-15)18-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XALYCQYQXYQSLX-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
257.087435
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H15NOS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
257.3507
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
55.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
257.087435
18
0
0
0
0
0
0
0
1
2