1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene

C16H15F3S — CID 70863854

IUPAC1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H15F3S/c1-3-12-4-7-15(10-11(12)2)20-14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyYTIQOUFNGWGZRI-UHFFFAOYSA-N
MW296.36 g/mol
LogP5.73
Rot. Bonds3

About 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene

1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 70863854) has the molecular formula C16H15F3S and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID70863854
Molecular FormulaC16H15F3S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H15F3S/c1-3-12-4-7-15(10-11(12)2)20-14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyYTIQOUFNGWGZRI-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.36
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 70863854) is 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene is CCc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is YTIQOUFNGWGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3S/c1-3-12-4-7-15(10-11(12)2)20-14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 296.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 70863854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).