bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane

C18H18F6S — CID 59197399

IUPACbis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane
SMILESCc1ccc(S(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C18H18F6S/c1-11-5-7-15(9-13(11)3)25(17(19,20)21,18(22,23)24)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKeyQUVXZXQGQHKVKB-UHFFFAOYSA-N
MW380.40 g/mol
LogP7.18
Rot. Bonds2

About bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane

bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane (PubChem CID 59197399) has the molecular formula C18H18F6S and a molecular weight of 380.40 g/mol. Its IUPAC name is bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane.

Molecular Properties

Compound Namebis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane
PubChem CID59197399
Molecular FormulaC18H18F6S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Namebis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane
SMILESCc1ccc(S(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C18H18F6S/c1-11-5-7-15(9-13(11)3)25(17(19,20)21,18(22,23)24)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKeyQUVXZXQGQHKVKB-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane?
The IUPAC name of bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane (CID 59197399) is bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane.
What is the SMILES notation for bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane?
The canonical SMILES for bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane is Cc1ccc(S(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane?
The InChIKey is QUVXZXQGQHKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6S/c1-11-5-7-15(9-13(11)3)25(17(19,20)21,18(22,23)24)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3.
What are the key properties of bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane?
bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane has a molecular weight of 380.40 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethylphenyl)-bis(trifluoromethyl)-λ4-sulfane is sourced from PubChem (CID 59197399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).