3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene

C22H38O2S — CID 70358951

IUPAC3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene
SMILESCC1(C)C=C(CS(=O)(=O)CC2=CC(C)(C)CCC2(C)C)C(C)(C)CC1
InChIInChI=1S/C22H38O2S/c1-19(2)9-11-21(5,6)17(13-19)15-25(23,24)16-18-14-20(3,4)10-12-22(18,7)8/h13-14H,9-12,15-16H2,1-8H3
InChIKeyHUBYHHPWTGKWLP-UHFFFAOYSA-N
MW366.61 g/mol
LogP5.95
Rot. Bonds4

About 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene

3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene (PubChem CID 70358951) has the molecular formula C22H38O2S and a molecular weight of 366.61 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene
PubChem CID70358951
Molecular FormulaC22H38O2S
Molecular Weight366.61 g/mol
Exact Mass366.26
IUPAC Name3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene
SMILESCC1(C)C=C(CS(=O)(=O)CC2=CC(C)(C)CCC2(C)C)C(C)(C)CC1
InChIInChI=1S/C22H38O2S/c1-19(2)9-11-21(5,6)17(13-19)15-25(23,24)16-18-14-20(3,4)10-12-22(18,7)8/h13-14H,9-12,15-16H2,1-8H3
InChIKeyHUBYHHPWTGKWLP-UHFFFAOYSA-N
XLogP5.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 55.95
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 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene?
The IUPAC name of 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene (CID 70358951) is 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene.
What is the SMILES notation for 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene?
The canonical SMILES for 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene is CC1(C)C=C(CS(=O)(=O)CC2=CC(C)(C)CCC2(C)C)C(C)(C)CC1.
What is the InChIKey of 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene?
The InChIKey is HUBYHHPWTGKWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S/c1-19(2)9-11-21(5,6)17(13-19)15-25(23,24)16-18-14-20(3,4)10-12-22(18,7)8/h13-14H,9-12,15-16H2,1-8H3.
What are the key properties of 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene?
3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene has a molecular weight of 366.61 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-1-[(3,3,6,6-tetramethylcyclohexen-1-yl)methylsulfonylmethyl]cyclohexene is sourced from PubChem (CID 70358951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).