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

C14H11F3S — CID 10707001

IUPAC1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3
InChIKeyMYWTZHYFMWYAPB-UHFFFAOYSA-N
MW268.30 g/mol
LogP5.17
Rot. Bonds2

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

1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 10707001) has the molecular formula C14H11F3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID10707001
Molecular FormulaC14H11F3S
Molecular Weight268.30 g/mol
Exact Mass268.05
IUPAC Name1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3
InChIKeyMYWTZHYFMWYAPB-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.30
LogP ≤ 55.17
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]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 10707001) is 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene is Cc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is MYWTZHYFMWYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17/h2-9H,1H3.
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 268.30 g/mol, XLogP of 5.17, 2 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]sulfanylbenzene is sourced from PubChem (CID 10707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).