6852072
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3.732
3.732
5.4641
3.732
4.5981
4.5981
5.4641
2.866
4.5981
3.732
2.866
6.3301
5.4641
2
4.5981
7.1962
6.3301
7.1962
4.8101
5.2087
2.3291
3.732
6.3301
4.9272
1.69
1.4631
2.31
7.7331
6.3301
7.7331
0.06
2.06
-2.94
-2.94
-1.44
0.56
2.06
-2.44
1.56
-0.94
-1.44
1.56
3.06
-2.94
-2.44
2.06
3.56
3.06
-0.0226
0.6677
-1.13
-3.56
0.94
3.37
-2.4031
-3.25
-3.4769
1.75
4.18
3.37
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
409
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733000400000000000000000000000000000000000304000000000000000010000001E04100000000C0C85D800B30082C00008A802A47254000210002402100888011000D8882032A015108021002094022889870888808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-methyl-4-phenacylsulfanyl-1H-pyrimidin-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-methyl-4-(phenacylthio)-1H-pyrimidin-2-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-methyl-4-phenacylsulfanyl-1H-pyrimidin-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-methyl-4-phenacylsulfanyl-1H-pyrimidin-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-methyl-4-(phenacylthio)-1H-pyrimidin-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C13H12N2O2S/c1-9-7-12(15-13(17)14-9)18-8-11(16)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AZCCWDFYKJVUIM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
260.061949
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H12N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
260.31158
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=NC(=O)N1)SCC(=O)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=NC(=O)N1)SCC(=O)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
83.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
260.061949
18
0
0
0
0
0
0
0
1
12