1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol

C28H46O2S — CID 67591081

IUPAC1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2=CC(O)(C(C)(C)C)CC(C(C)(C)C)=C2)=CC(O)(C(C)(C)C)C1
InChIInChI=1S/C28H46O2S/c1-23(2,3)19-13-21(17-27(29,15-19)25(7,8)9)31-22-14-20(24(4,5)6)16-28(30,18-22)26(10,11)12/h13-14,17-18,29-30H,15-16H2,1-12H3
InChIKeyRCNNDIHCIPXLPL-UHFFFAOYSA-N
MW446.74 g/mol
LogP7.79
Rot. Bonds2

About 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol

1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 67591081) has the molecular formula C28H46O2S and a molecular weight of 446.74 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
PubChem CID67591081
Molecular FormulaC28H46O2S
Molecular Weight446.74 g/mol
Exact Mass446.32
IUPAC Name1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2=CC(O)(C(C)(C)C)CC(C(C)(C)C)=C2)=CC(O)(C(C)(C)C)C1
InChIInChI=1S/C28H46O2S/c1-23(2,3)19-13-21(17-27(29,15-19)25(7,8)9)31-22-14-20(24(4,5)6)16-28(30,18-22)26(10,11)12/h13-14,17-18,29-30H,15-16H2,1-12H3
InChIKeyRCNNDIHCIPXLPL-UHFFFAOYSA-N
XLogP7.79
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 ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol (CID 67591081) is 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(SC2=CC(O)(C(C)(C)C)CC(C(C)(C)C)=C2)=CC(O)(C(C)(C)C)C1.
What is the InChIKey of 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is RCNNDIHCIPXLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2S/c1-23(2,3)19-13-21(17-27(29,15-19)25(7,8)9)31-22-14-20(24(4,5)6)16-28(30,18-22)26(10,11)12/h13-14,17-18,29-30H,15-16H2,1-12H3.
What are the key properties of 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol?
1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 446.74 g/mol, XLogP of 7.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).