3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol

C26H42O2S — CID 70492323

IUPAC3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol
SMILESCCC1=CC(C(C)(C)C)=CC(O)(CSCC2(O)C=C(C(C)(C)C)C=C(CC)C2)C1
InChIInChI=1S/C26H42O2S/c1-9-19-11-21(23(3,4)5)15-25(27,13-19)17-29-18-26(28)14-20(10-2)12-22(16-26)24(6,7)8/h11-12,15-16,27-28H,9-10,13-14,17-18H2,1-8H3
InChIKeyPIFMMXYYNYMADQ-UHFFFAOYSA-N
MW418.69 g/mol
LogP6.61
Rot. Bonds6

About 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol

3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol (PubChem CID 70492323) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol
PubChem CID70492323
Molecular FormulaC26H42O2S
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol
SMILESCCC1=CC(C(C)(C)C)=CC(O)(CSCC2(O)C=C(C(C)(C)C)C=C(CC)C2)C1
InChIInChI=1S/C26H42O2S/c1-9-19-11-21(23(3,4)5)15-25(27,13-19)17-29-18-26(28)14-20(10-2)12-22(16-26)24(6,7)8/h11-12,15-16,27-28H,9-10,13-14,17-18H2,1-8H3
InChIKeyPIFMMXYYNYMADQ-UHFFFAOYSA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol (CID 70492323) is 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol is CCC1=CC(C(C)(C)C)=CC(O)(CSCC2(O)C=C(C(C)(C)C)C=C(CC)C2)C1.
What is the InChIKey of 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol?
The InChIKey is PIFMMXYYNYMADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2S/c1-9-19-11-21(23(3,4)5)15-25(27,13-19)17-29-18-26(28)14-20(10-2)12-22(16-26)24(6,7)8/h11-12,15-16,27-28H,9-10,13-14,17-18H2,1-8H3.
What are the key properties of 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol?
3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol has a molecular weight of 418.69 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70492323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).