2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol

C22H34O2S — CID 67007701

IUPAC2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O
InChIInChI=1S/C22H34O2S/c1-19(2,3)17-13-15(9-11-21(17,7)23)25-16-10-12-22(8,24)18(14-16)20(4,5)6/h9-10,13-14,23-24H,11-12H2,1-8H3
InChIKeyCWOLJQTUKAPXLQ-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.74
Rot. Bonds2

About 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol

2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol (PubChem CID 67007701) has the molecular formula C22H34O2S and a molecular weight of 362.58 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol
PubChem CID67007701
Molecular FormulaC22H34O2S
Molecular Weight362.58 g/mol
Exact Mass362.23
IUPAC Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(SC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O
InChIInChI=1S/C22H34O2S/c1-19(2,3)17-13-15(9-11-21(17,7)23)25-16-10-12-22(8,24)18(14-16)20(4,5)6/h9-10,13-14,23-24H,11-12H2,1-8H3
InChIKeyCWOLJQTUKAPXLQ-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol (CID 67007701) is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(SC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O.
What is the InChIKey of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is CWOLJQTUKAPXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S/c1-19(2,3)17-13-15(9-11-21(17,7)23)25-16-10-12-22(8,24)18(14-16)20(4,5)6/h9-10,13-14,23-24H,11-12H2,1-8H3.
What are the key properties of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol?
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 362.58 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67007701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).