66813
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25
54
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55
6
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13
7
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11
16
28
29
17
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27
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18
39
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41
36
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1
2
2
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5
255
1
2
3
4
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6
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7.1962
7.1962
8.9282
3.732
8.9282
2.866
8.9282
8.9282
4.5981
9.9282
7.9282
3.232
4.232
5.4641
8.0622
2
9.7942
4.5981
9.7942
8.0622
6.3301
5.4641
9.7942
8.9282
6.3301
8.7162
8.3176
2.4675
3.2646
3.6951
4.542
4.769
3.769
2.922
2.6951
7.9282
7.3082
7.9282
9.9282
10.5482
9.9282
7.5252
5.4641
10.1042
10.3312
2.31
1.4631
1.69
9.4842
4.0611
10.3312
10.3312
5.4641
7.1962
9.4651
-1.595
0.405
-2.595
-1.595
1.405
-2.095
2.405
0.405
-1.095
1.405
1.405
-0.729
-2.461
-1.595
-0.095
-1.595
2.905
-0.095
-0.095
-1.095
-1.095
0.405
-1.095
-1.595
-0.095
2.9876
2.2973
-2.57
-2.57
-2.771
-2.998
-2.151
-0.419
-0.192
-1.039
2.025
1.405
0.785
0.785
1.405
2.025
0.215
-2.215
2.3681
3.215
-1.0581
-1.285
-2.1319
3.4419
0.215
0.215
-1.405
1.025
1.025
-2.905
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
9
14
15
18
19
20
21
22
23
15
19
14
18
21
20
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25
25
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
382
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783000400000000000000000000000000000000000306000000000000000014000001A04000800000E0480D80032078000020880022042000002000020281008881A060888082622A2111280700024C01128980780C0F00FA0000080000020004000010000004000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(1,1-dimethylpropyl)-2-[5-(1,1-dimethylpropyl)-2-hydroxy-phenyl]sulfanyl-phenol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]thio]-4-(2-methylbutan-2-yl)phenol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanyl-4-(2-methylbutan-2-yl)phenol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2-methylbutan-2-yl)-2-[5-(2-methylbutan-2-yl)-2-oxidanyl-phenyl]sulfanyl-phenol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-tert-amyl-2-[(5-tert-amyl-2-hydroxy-phenyl)thio]phenol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H30O2S/c1-7-21(3,4)15-9-11-17(23)19(13-15)25-20-14-16(10-12-18(20)24)22(5,6)8-2/h9-14,23-24H,7-8H2,1-6H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JEBLAEFSCWNZMT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
358.196651
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H30O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
358.5374
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)(C)C1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)C(C)(C)CC)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)(C)C1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)C(C)(C)CC)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
65.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
358.196651
25
0
0
0
0
0
0
0
1
5