6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol

C22H34O2S — CID 69049774

IUPAC6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)C(SC2(C(C)(C)C)C=CC(C)=CC2O)(C(C)(C)C)C=C1
InChIInChI=1S/C22H34O2S/c1-15-9-11-21(17(23)13-15,19(3,4)5)25-22(20(6,7)8)12-10-16(2)14-18(22)24/h9-14,17-18,23-24H,1-8H3
InChIKeyUJZVNZUDZDRBSO-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.04
Rot. Bonds2

About 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol

6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol (PubChem CID 69049774) has the molecular formula C22H34O2S and a molecular weight of 362.58 g/mol. Its IUPAC name is 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol
PubChem CID69049774
Molecular FormulaC22H34O2S
Molecular Weight362.58 g/mol
Exact Mass362.23
IUPAC Name6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)C(SC2(C(C)(C)C)C=CC(C)=CC2O)(C(C)(C)C)C=C1
InChIInChI=1S/C22H34O2S/c1-15-9-11-21(17(23)13-15,19(3,4)5)25-22(20(6,7)8)12-10-16(2)14-18(22)24/h9-14,17-18,23-24H,1-8H3
InChIKeyUJZVNZUDZDRBSO-UHFFFAOYSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol (CID 69049774) is 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol is CC1=CC(O)C(SC2(C(C)(C)C)C=CC(C)=CC2O)(C(C)(C)C)C=C1.
What is the InChIKey of 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is UJZVNZUDZDRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S/c1-15-9-11-21(17(23)13-15,19(3,4)5)25-22(20(6,7)8)12-10-16(2)14-18(22)24/h9-14,17-18,23-24H,1-8H3.
What are the key properties of 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol?
6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 362.58 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 69049774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).