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

C22H34O2S — CID 69169095

IUPAC2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)(SC2(O)CC=C(C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34O2S/c1-15-9-11-21(23,17(13-15)19(3,4)5)25-22(24)12-10-16(2)14-18(22)20(6,7)8/h9-10,13-14,23-24H,11-12H2,1-8H3
InChIKeyYNJCHXPBVUOOFU-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.74
Rot. Bonds2

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

2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol (PubChem CID 69169095) has the molecular formula C22H34O2S and a molecular weight of 362.58 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol
PubChem CID69169095
Molecular FormulaC22H34O2S
Molecular Weight362.58 g/mol
Exact Mass362.23
IUPAC Name2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)(SC2(O)CC=C(C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34O2S/c1-15-9-11-21(23,17(13-15)19(3,4)5)25-22(24)12-10-16(2)14-18(22)20(6,7)8/h9-10,13-14,23-24H,11-12H2,1-8H3
InChIKeyYNJCHXPBVUOOFU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol (CID 69169095) is 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol is CC1=CCC(O)(SC2(O)CC=C(C)C=C2C(C)(C)C)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is YNJCHXPBVUOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S/c1-15-9-11-21(23,17(13-15)19(3,4)5)25-22(24)12-10-16(2)14-18(22)20(6,7)8/h9-10,13-14,23-24H,11-12H2,1-8H3.
What are the key properties of 2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol?
2-tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-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-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 69169095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).