2798911
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3.732
2
8.4282
8.9282
8.0622
9.7942
9.4282
6.3301
5.4641
5.4641
4.5981
7.1962
6.3301
7.1962
8.9282
10.6603
3.732
4.5981
6.3301
3.732
2.866
9.4282
11.5263
2.866
7.7331
10.2617
11.0588
8.4533
8.4533
3.732
5.135
6.9501
6.3301
5.7101
11.8363
12.0632
11.2163
8.8913
9.7382
9.9651
2.3291
-2.75
0.25
1.116
0.25
-0.25
0.75
-0.616
-0.25
1.25
0.25
-0.25
0.25
1.75
1.25
-1.482
0.25
0.25
-1.25
2.75
-1.75
-0.25
-2.3481
0.75
-1.25
1.56
-0.2249
-0.2249
-1.0835
-1.8806
0.87
-1.56
2.75
3.37
2.75
0.2131
1.06
1.2869
-2.6581
-2.885
-2.0381
-1.56
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
429
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07330024600000000000000000000000000000000003C400000000000000001C000001E02000020000C0AA19F22339496081110A003266264008280292127A0019820366E98882EA2C1DBD38434086E801AC8C8271080000E00000020008000000000004001000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-(3,5-dichlorophenyl)-6-methyl-pyrimidin-4-yl]oxy-diethoxy-thioxo-$l^{5}-phosphane
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-(3,5-dichlorophenyl)-6-methyl-4-pyrimidinyl]oxy-diethoxy-sulfanylidenephosphorane
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-(3,5-dichlorophenyl)-6-methylpyrimidin-4-yl]oxy-diethoxy-sulfanylidene-$l^{5}-phosphane
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-[3,5-bis(chloranyl)phenyl]-6-methyl-pyrimidin-4-yl]oxy-diethoxy-sulfanylidene-$l^{5}-phosphane
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-(3,5-dichlorophenyl)-6-methyl-pyrimidin-4-yl]oxy-diethoxy-thioxo-phosphorane
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H17Cl2N2O3PS/c1-4-20-23(24,21-5-2)22-14-6-10(3)18-15(19-14)11-7-12(16)9-13(17)8-11/h6-9H,4-5H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GNEQOPFOJPAALO-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.007455
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H17Cl2N2O3PS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
407.251842
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C2=CC(=CC(=C2)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C2=CC(=CC(=C2)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
85.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.007455
24
0
0
0
0
0
0
0
1
1