1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene

C15H13F3OS — CID 22985890

IUPAC1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(COC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-19-15(16,17)18/h2-9H,10H2,1H3
InChIKeyBAIGAMJKBKKGTG-UHFFFAOYSA-N
MW298.33 g/mol
LogP5.18
Rot. Bonds4

About 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene

1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene (PubChem CID 22985890) has the molecular formula C15H13F3OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene
PubChem CID22985890
Molecular FormulaC15H13F3OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(COC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-19-15(16,17)18/h2-9H,10H2,1H3
InChIKeyBAIGAMJKBKKGTG-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.33
LogP ≤ 55.18
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-(trifluoromethoxymethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene (CID 22985890) is 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene is Cc1ccc(Sc2ccc(COC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene?
The InChIKey is BAIGAMJKBKKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3OS/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-19-15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene?
1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene has a molecular weight of 298.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 22985890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).