59330533
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255
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2.5369
4.269
6.001
4.269
4.269
4.269
4.269
5.269
3.269
3.403
5.135
3.403
5.135
4.269
5.135
5.135
4.889
4.269
5.269
5.889
5.269
3.269
2.649
3.269
3.649
2.866
5.672
5.672
2
5.7456
5.3471
6.001
-0.19
-1.19
-3.19
-3.19
2.81
1.81
3.81
2.81
2.81
1.31
1.31
0.31
0.31
-0.19
-1.69
-2.69
3.81
4.43
2.19
2.81
3.43
3.43
2.81
2.19
3.81
1.62
1.62
0
0.12
-1.7977
-1.1074
-3.81
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
247
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0703000400000000000000000000000000000000000300000000000000000010000001A04000800000E04A0D802320F80000604880220D2080202080020200008881A4608880D262284311E823820A4C0110BA80780C0D00FA0000080000020004000010000004000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-tert-butyl-2-sulfanyl-phenoxy)acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-tert-butyl-2-mercaptophenoxy)acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-tert-butyl-2-sulfanylphenoxy)acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-tert-butyl-2-sulfanyl-phenoxy)ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-tert-butyl-2-mercapto-phenoxy)acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H16O3S/c1-12(2,3)8-4-5-9(10(16)6-8)15-7-11(13)14/h4-6,16H,7H2,1-3H3,(H,13,14)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SCITUTQHRUGLTQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
240.082015
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H16O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
240.31864
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)S
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)S
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
47.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
240.082015
16
0
0
0
0
0
0
0
1
3