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

C16H15F3OS — CID 20735237

IUPAC1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(CCOC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3OS/c1-12-2-6-14(7-3-12)21-15-8-4-13(5-9-15)10-11-20-16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyMINNXECRNUCQJT-UHFFFAOYSA-N
MW312.36 g/mol
LogP5.23
Rot. Bonds5

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

1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene (PubChem CID 20735237) has the molecular formula C16H15F3OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene
PubChem CID20735237
Molecular FormulaC16H15F3OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(CCOC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3OS/c1-12-2-6-14(7-3-12)21-15-8-4-13(5-9-15)10-11-20-16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyMINNXECRNUCQJT-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene (CID 20735237) is 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene is Cc1ccc(Sc2ccc(CCOC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene?
The InChIKey is MINNXECRNUCQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3OS/c1-12-2-6-14(7-3-12)21-15-8-4-13(5-9-15)10-11-20-16(17,18)19/h2-9H,10-11H2,1H3.
What are the key properties of 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene?
1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene has a molecular weight of 312.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene is sourced from PubChem (CID 20735237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).