1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene

C15H13F3S — CID 2743786

IUPAC1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3S/c1-11-2-8-14(9-3-11)19-10-12-4-6-13(7-5-12)15(16,17)18/h2-9H,10H2,1H3
InChIKeyGDVHTTHIMVAGGT-UHFFFAOYSA-N
MW282.33 g/mol
LogP5.31
Rot. Bonds3

About 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene

1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene (PubChem CID 2743786) has the molecular formula C15H13F3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
PubChem CID2743786
Molecular FormulaC15H13F3S
Molecular Weight282.33 g/mol
Exact Mass282.07
IUPAC Name1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3S/c1-11-2-8-14(9-3-11)19-10-12-4-6-13(7-5-12)15(16,17)18/h2-9H,10H2,1H3
InChIKeyGDVHTTHIMVAGGT-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene (CID 2743786) is 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene is Cc1ccc(SCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene?
The InChIKey is GDVHTTHIMVAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3S/c1-11-2-8-14(9-3-11)19-10-12-4-6-13(7-5-12)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene?
1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene has a molecular weight of 282.33 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene is sourced from PubChem (CID 2743786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).