1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene

C13H20O2S — CID 88634585

IUPAC1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(C(C)C)C(=S(=O)=O)C1C(C)C
InChIInChI=1S/C13H20O2S/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)16(14)15/h6-9,12H,1-5H3
InChIKeyFTKXKYCXXMIBLU-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.85
Rot. Bonds2

About 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene

1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene (PubChem CID 88634585) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene
PubChem CID88634585
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(C(C)C)C(=S(=O)=O)C1C(C)C
InChIInChI=1S/C13H20O2S/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)16(14)15/h6-9,12H,1-5H3
InChIKeyFTKXKYCXXMIBLU-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene (CID 88634585) is 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene is CC1=CC=C(C(C)C)C(=S(=O)=O)C1C(C)C.
What is the InChIKey of 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is FTKXKYCXXMIBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)16(14)15/h6-9,12H,1-5H3.
What are the key properties of 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene?
1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 240.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,6-di(propan-2-yl)-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 88634585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).