4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol

C28H46O2S — CID 70292638

IUPAC4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2(C(C)(C)C)C=C(C(C)(C)C)C=CC2O)(C(C)(C)C)C(O)C=C1
InChIInChI=1S/C28H46O2S/c1-23(2,3)19-13-15-21(29)27(17-19,25(7,8)9)31-28(26(10,11)12)18-20(24(4,5)6)14-16-22(28)30/h13-18,21-22,29-30H,1-12H3
InChIKeyWRMLHWBYTGVVAR-UHFFFAOYSA-N
MW446.74 g/mol
LogP7.10
Rot. Bonds2

About 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol

4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 70292638) has the molecular formula C28H46O2S and a molecular weight of 446.74 g/mol. Its IUPAC name is 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
PubChem CID70292638
Molecular FormulaC28H46O2S
Molecular Weight446.74 g/mol
Exact Mass446.32
IUPAC Name4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2(C(C)(C)C)C=C(C(C)(C)C)C=CC2O)(C(C)(C)C)C(O)C=C1
InChIInChI=1S/C28H46O2S/c1-23(2,3)19-13-15-21(29)27(17-19,25(7,8)9)31-28(26(10,11)12)18-20(24(4,5)6)14-16-22(28)30/h13-18,21-22,29-30H,1-12H3
InChIKeyWRMLHWBYTGVVAR-UHFFFAOYSA-N
XLogP7.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol (CID 70292638) is 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(SC2(C(C)(C)C)C=C(C(C)(C)C)C=CC2O)(C(C)(C)C)C(O)C=C1.
What is the InChIKey of 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is WRMLHWBYTGVVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2S/c1-23(2,3)19-13-15-21(29)27(17-19,25(7,8)9)31-28(26(10,11)12)18-20(24(4,5)6)14-16-22(28)30/h13-18,21-22,29-30H,1-12H3.
What are the key properties of 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 446.74 g/mol, XLogP of 7.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).