1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene

C20H15F3S2 — CID 14604424

IUPAC1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H15F3S2/c21-20(22,23)16-13-11-15(12-14-16)19(24-17-7-3-1-4-8-17)25-18-9-5-2-6-10-18/h1-14,19H
InChIKeyAPOUQLUEFUTYAF-UHFFFAOYSA-N
MW376.47 g/mol
LogP7.29
Rot. Bonds5

About 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene

1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene (PubChem CID 14604424) has the molecular formula C20H15F3S2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
PubChem CID14604424
Molecular FormulaC20H15F3S2
Molecular Weight376.47 g/mol
Exact Mass376.06
IUPAC Name1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H15F3S2/c21-20(22,23)16-13-11-15(12-14-16)19(24-17-7-3-1-4-8-17)25-18-9-5-2-6-10-18/h1-14,19H
InChIKeyAPOUQLUEFUTYAF-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene (CID 14604424) is 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene?
The InChIKey is APOUQLUEFUTYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3S2/c21-20(22,23)16-13-11-15(12-14-16)19(24-17-7-3-1-4-8-17)25-18-9-5-2-6-10-18/h1-14,19H.
What are the key properties of 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene?
1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene has a molecular weight of 376.47 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 14604424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).