1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene

C23H20F6S — CID 162622706

IUPAC1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene
SMILESCc1cc(C)c(Sc2ccccc2)c(C)c1.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16S.C8H4F6/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h4-10H,1-3H3;1-4H
InChIKeyPCYTWLWDSKXSED-UHFFFAOYSA-N
MW442.47 g/mol
LogP8.49
Rot. Bonds2

About 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene

1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene (PubChem CID 162622706) has the molecular formula C23H20F6S and a molecular weight of 442.47 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene
PubChem CID162622706
Molecular FormulaC23H20F6S
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Name1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene
SMILESCc1cc(C)c(Sc2ccccc2)c(C)c1.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16S.C8H4F6/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h4-10H,1-3H3;1-4H
InChIKeyPCYTWLWDSKXSED-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 66706526
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CID 171924180
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CID 164960189
ethane;toluene;trifluoromethylbenzene
CID 161105309
[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium
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1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
2,5,7-trimethyl-3-phenylsulfanyl-1-benzofuran
CID 91114748
2-(4-methoxyphenyl)sulfanyl-1,3,5-trimethylbenzene
CID 13052775
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
ethane;bis(trifluoromethylbenzene)
CID 142912000
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline
CID 3850731

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene?
The IUPAC name of 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene (CID 162622706) is 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene.
What is the SMILES notation for 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene?
The canonical SMILES for 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene is Cc1cc(C)c(Sc2ccccc2)c(C)c1.FC(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene?
The InChIKey is PCYTWLWDSKXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S.C8H4F6/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h4-10H,1-3H3;1-4H.
What are the key properties of 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene?
1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene has a molecular weight of 442.47 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene is sourced from PubChem (CID 162622706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).