2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol

C26H37NOS — CID 155519528

IUPAC2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(SC2CCCCC2)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37NOS/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)24(22-14-10-11-15-27-22)29-19-12-8-7-9-13-19/h10-11,14-17,19,24,28H,7-9,12-13H2,1-6H3
InChIKeyDPNNYJZVJOLUOG-UHFFFAOYSA-N
MW411.66 g/mol
LogP7.54
Rot. Bonds4

About 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol

2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol (PubChem CID 155519528) has the molecular formula C26H37NOS and a molecular weight of 411.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
PubChem CID155519528
Molecular FormulaC26H37NOS
Molecular Weight411.66 g/mol
Exact Mass411.26
IUPAC Name2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(SC2CCCCC2)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37NOS/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)24(22-14-10-11-15-27-22)29-19-12-8-7-9-13-19/h10-11,14-17,19,24,28H,7-9,12-13H2,1-6H3
InChIKeyDPNNYJZVJOLUOG-UHFFFAOYSA-N
XLogP7.54
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.66
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol (CID 155519528) is 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol is CC(C)(C)c1cc(C(SC2CCCCC2)c2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol?
The InChIKey is DPNNYJZVJOLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NOS/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)24(22-14-10-11-15-27-22)29-19-12-8-7-9-13-19/h10-11,14-17,19,24,28H,7-9,12-13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol?
2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol has a molecular weight of 411.66 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol is sourced from PubChem (CID 155519528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).