1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

C20H36OS — CID 139782081

IUPAC1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCC1C=C(CSC(C)(C)CC(C)(C)C)C=CC1(O)C(C)(C)C
InChIInChI=1S/C20H36OS/c1-15-12-16(10-11-20(15,21)18(5,6)7)13-22-19(8,9)14-17(2,3)4/h10-12,15,21H,13-14H2,1-9H3
InChIKeyFJXOPNKHKYFJQB-UHFFFAOYSA-N
MW324.57 g/mol
LogP5.84
Rot. Bonds4

About 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 139782081) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID139782081
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCC1C=C(CSC(C)(C)CC(C)(C)C)C=CC1(O)C(C)(C)C
InChIInChI=1S/C20H36OS/c1-15-12-16(10-11-20(15,21)18(5,6)7)13-22-19(8,9)14-17(2,3)4/h10-12,15,21H,13-14H2,1-9H3
InChIKeyFJXOPNKHKYFJQB-UHFFFAOYSA-N
XLogP5.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 139782081) is 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CC1C=C(CSC(C)(C)CC(C)(C)C)C=CC1(O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is FJXOPNKHKYFJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36OS/c1-15-12-16(10-11-20(15,21)18(5,6)7)13-22-19(8,9)14-17(2,3)4/h10-12,15,21H,13-14H2,1-9H3.
What are the key properties of 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 324.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139782081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).