3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene

C20H30O2S — CID 70661529

IUPAC3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene
SMILESCC(C)C1(C)C=CC(S(=O)(=O)C2C=CC(C)(C(C)C)C=C2)C=C1
InChIInChI=1S/C20H30O2S/c1-15(2)19(5)11-7-17(8-12-19)23(21,22)18-9-13-20(6,14-10-18)16(3)4/h7-18H,1-6H3
InChIKeyUKNXEJOXUKUASA-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.72
Rot. Bonds4

About 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene

3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene (PubChem CID 70661529) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene
PubChem CID70661529
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene
SMILESCC(C)C1(C)C=CC(S(=O)(=O)C2C=CC(C)(C(C)C)C=C2)C=C1
InChIInChI=1S/C20H30O2S/c1-15(2)19(5)11-7-17(8-12-19)23(21,22)18-9-13-20(6,14-10-18)16(3)4/h7-18H,1-6H3
InChIKeyUKNXEJOXUKUASA-UHFFFAOYSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene?
The IUPAC name of 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene (CID 70661529) is 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene.
What is the SMILES notation for 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene?
The canonical SMILES for 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene is CC(C)C1(C)C=CC(S(=O)(=O)C2C=CC(C)(C(C)C)C=C2)C=C1.
What is the InChIKey of 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene?
The InChIKey is UKNXEJOXUKUASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-15(2)19(5)11-7-17(8-12-19)23(21,22)18-9-13-20(6,14-10-18)16(3)4/h7-18H,1-6H3.
What are the key properties of 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene?
3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene has a molecular weight of 334.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-yl)sulfonyl-3-propan-2-ylcyclohexa-1,4-diene is sourced from PubChem (CID 70661529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).