126639
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5.5116
10.3399
12.51
12.3289
7.1753
7.7631
3.732
3.732
6.1808
4.5981
8.7576
2.866
5.6808
4.7026
9.3454
2.866
2
3.732
2
3.732
10.9277
2.866
11.9222
7.0044
7.7325
7.934
7.2058
3.52
3.1215
3.9441
4.3426
8.5867
9.3148
2.654
2.2554
5.9329
4.2419
9.5163
8.7881
1.4631
4.269
1.4631
4.269
11.0986
10.3704
2.866
13.1266
0.5161
2.5637
4.0772
2.3546
1.1547
1.9637
0.4228
-0.5772
1.2592
0.9228
1.8592
-1.0772
2.1252
1.9173
2.6682
-2.0772
-2.5772
-2.5772
-3.5772
-3.5772
3.3727
-4.0772
3.2682
0.5587
0.8829
2.5597
2.2355
1.0054
0.3152
-1.1598
-0.4695
1.2632
1.5874
-0.4946
-1.1848
2.6916
2.3322
3.2642
2.94
-2.2672
-2.2672
-3.8872
-3.8872
3.9687
3.6445
-4.6972
4.0124
8
8
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1
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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
329
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E078300040000000000000000000000000012000000030000000000000000001C000001A04000800000C00A0D8023009800006088C0220D20802030080200810488818400088092022A011148220002480002B880780C0E00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[5-(3-phenylpropyl)-2-thienyl]butoxy]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[5-(3-phenylpropyl)-2-thiophenyl]butoxy]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butoxy]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butoxy]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[5-(3-phenylpropyl)-2-thienyl]butoxy]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C19H24O3S/c20-19(21)15-22-14-5-4-10-17-12-13-18(23-17)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,14-15H2,(H,20,21)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
GJCFOZVWBUJKNH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.144616
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H24O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.45706
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)CCCC2=CC=C(S2)CCCCOCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)CCCC2=CC=C(S2)CCCCOCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
74.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.144616
23
0
0
0
0
0
0
0
1
1