220235
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16
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1
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255
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2.866
4.5981
3.732
3.732
2.866
4.5981
4.5981
2.866
5.4641
2
3.732
3.732
5.4641
2
3.732
3.732
4.5981
2.866
3.9441
4.3426
3.52
3.1215
6.001
1.4631
3.1951
4.269
6.001
1.4631
3.1951
4.269
2.246
2.866
3.486
5.2181
4.5981
3.9781
-1
1
-0.5
0.5
-2
2
4
-4
2.5
-2.5
2.5
-2.5
3.5
-3.5
3.5
-3.5
5
-5
-1.0826
-0.3923
1.0826
0.3923
2.19
-2.19
2.19
-2.19
3.81
-3.81
3.81
-3.81
-5
-5.62
-5
5
5.62
5
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
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9
11
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16
13
14
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16
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
189
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0780000600000000000000000000000000000000000306000000000000000014000001804000000000C00845800B20180000008800220420000020000200810088818000088082022A011108020002080002888070080000E10000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-4-[2-(p-tolylsulfanyl)ethylsulfanyl]benzene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-4-[2-[(4-methylphenyl)thio]ethylthio]benzene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-4-[2-(4-methylphenyl)sulfanylethylsulfanyl]benzene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-4-[2-(4-methylphenyl)sulfanylethylsulfanyl]benzene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-4-[2-(p-tolylthio)ethylthio]benzene
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H18S2/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
XBUYYHDXYKTSGT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.084993
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H18S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.44412
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)SCCSC2=CC=C(C=C2)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)SCCSC2=CC=C(C=C2)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
50.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.084993
18
0
0
0
0
0
0
0
1
1