2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene

C17H14F6S — CID 58715686

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F6S/c1-9-4-10(2)15(11(3)5-9)24-14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h4-8H,1-3H3
InChIKeyCNFDDFSVSFSSKF-UHFFFAOYSA-N
MW364.35 g/mol
LogP6.80
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene

2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene (PubChem CID 58715686) has the molecular formula C17H14F6S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene
PubChem CID58715686
Molecular FormulaC17H14F6S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F6S/c1-9-4-10(2)15(11(3)5-9)24-14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h4-8H,1-3H3
InChIKeyCNFDDFSVSFSSKF-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene (CID 58715686) is 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene is Cc1cc(C)c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene?
The InChIKey is CNFDDFSVSFSSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6S/c1-9-4-10(2)15(11(3)5-9)24-14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h4-8H,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene?
2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene has a molecular weight of 364.35 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 58715686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).