2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol

C26H40F2O2S — CID 121323732

IUPAC2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol
SMILESCCSC1CCC(C2CCC(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)CC2)CC1
InChIInChI=1S/C26H40F2O2S/c1-5-18-15-22(16-24(17(3)4)25(18)29)30-26(27,28)21-11-7-19(8-12-21)20-9-13-23(14-10-20)31-6-2/h15-17,19-21,23,29H,5-14H2,1-4H3
InChIKeyIJJOCIPCHXQWNA-UHFFFAOYSA-N
MW454.67 g/mol
LogP8.17
Rot. Bonds8

About 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol

2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol (PubChem CID 121323732) has the molecular formula C26H40F2O2S and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol
PubChem CID121323732
Molecular FormulaC26H40F2O2S
Molecular Weight454.67 g/mol
Exact Mass454.27
IUPAC Name2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol
SMILESCCSC1CCC(C2CCC(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)CC2)CC1
InChIInChI=1S/C26H40F2O2S/c1-5-18-15-22(16-24(17(3)4)25(18)29)30-26(27,28)21-11-7-19(8-12-21)20-9-13-23(14-10-20)31-6-2/h15-17,19-21,23,29H,5-14H2,1-4H3
InChIKeyIJJOCIPCHXQWNA-UHFFFAOYSA-N
XLogP8.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol?
The IUPAC name of 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol (CID 121323732) is 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol.
What is the SMILES notation for 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol?
The canonical SMILES for 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol is CCSC1CCC(C2CCC(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)CC2)CC1.
What is the InChIKey of 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol?
The InChIKey is IJJOCIPCHXQWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2O2S/c1-5-18-15-22(16-24(17(3)4)25(18)29)30-26(27,28)21-11-7-19(8-12-21)20-9-13-23(14-10-20)31-6-2/h15-17,19-21,23,29H,5-14H2,1-4H3.
What are the key properties of 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol?
2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol has a molecular weight of 454.67 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol is sourced from PubChem (CID 121323732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).