methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane

C27H23F3S2 — CID 166826253

IUPACmethyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane
SMILESCc1cc(S(C)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C27H23F3S2/c1-20-19-23(17-18-25(20)31-26-16-10-9-15-24(26)27(28,29)30)32(2,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-19H,1-2H3
InChIKeyGKNLWZFEEHPMCU-UHFFFAOYSA-N
MW468.61 g/mol
LogP9.08
Rot. Bonds5

About methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane

methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane (PubChem CID 166826253) has the molecular formula C27H23F3S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namemethyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane
PubChem CID166826253
Molecular FormulaC27H23F3S2
Molecular Weight468.61 g/mol
Exact Mass468.12
IUPAC Namemethyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane
SMILESCc1cc(S(C)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C27H23F3S2/c1-20-19-23(17-18-25(20)31-26-16-10-9-15-24(26)27(28,29)30)32(2,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-19H,1-2H3
InChIKeyGKNLWZFEEHPMCU-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane?
The IUPAC name of methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane (CID 166826253) is methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane.
What is the SMILES notation for methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane?
The canonical SMILES for methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane is Cc1cc(S(C)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1C(F)(F)F.
What is the InChIKey of methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane?
The InChIKey is GKNLWZFEEHPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3S2/c1-20-19-23(17-18-25(20)31-26-16-10-9-15-24(26)27(28,29)30)32(2,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-19H,1-2H3.
What are the key properties of methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane?
methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane has a molecular weight of 468.61 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-methyl-4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 166826253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).