2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol

C22H34F2O2S — CID 121323697

IUPAC2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol
SMILESCCCCSC1CCC(C(F)(F)Oc2cc(C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C22H34F2O2S/c1-6-7-12-27-18-10-8-16(9-11-18)22(23,24)26-17-13-15(2)20(25)19(14-17)21(3,4)5/h13-14,16,18,25H,6-12H2,1-5H3
InChIKeyMVDOOQXOBSDZKZ-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.06
Rot. Bonds7

About 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol

2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol (PubChem CID 121323697) has the molecular formula C22H34F2O2S and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol
PubChem CID121323697
Molecular FormulaC22H34F2O2S
Molecular Weight400.58 g/mol
Exact Mass400.22
IUPAC Name2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol
SMILESCCCCSC1CCC(C(F)(F)Oc2cc(C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C22H34F2O2S/c1-6-7-12-27-18-10-8-16(9-11-18)22(23,24)26-17-13-15(2)20(25)19(14-17)21(3,4)5/h13-14,16,18,25H,6-12H2,1-5H3
InChIKeyMVDOOQXOBSDZKZ-UHFFFAOYSA-N
XLogP7.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol (CID 121323697) is 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol is CCCCSC1CCC(C(F)(F)Oc2cc(C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol?
The InChIKey is MVDOOQXOBSDZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O2S/c1-6-7-12-27-18-10-8-16(9-11-18)22(23,24)26-17-13-15(2)20(25)19(14-17)21(3,4)5/h13-14,16,18,25H,6-12H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol?
2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol has a molecular weight of 400.58 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-butylsulfanylcyclohexyl)-difluoromethoxy]-6-methylphenol is sourced from PubChem (CID 121323697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).