5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene

C13H22O4S — CID 123193050

IUPAC5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOCCOC1C=CC(C(C)C)=CC1S(C)(=O)=O
InChIInChI=1S/C13H22O4S/c1-10(2)11-5-6-12(17-8-7-16-3)13(9-11)18(4,14)15/h5-6,9-10,12-13H,7-8H2,1-4H3
InChIKeyYROOLXCEAQFEHM-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.58
Rot. Bonds6

About 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene

5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 123193050) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID123193050
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOCCOC1C=CC(C(C)C)=CC1S(C)(=O)=O
InChIInChI=1S/C13H22O4S/c1-10(2)11-5-6-12(17-8-7-16-3)13(9-11)18(4,14)15/h5-6,9-10,12-13H,7-8H2,1-4H3
InChIKeyYROOLXCEAQFEHM-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethoxy-5-methylsulfonylcyclohexa-1,3-diene
CID 22161976
5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-[(Z)-4-[(Z)-4-methoxyhex-2-enyl]sulfonylhex-2-enoxy]-2-methylcyclohexa-1,3-diene
CID 154952909
(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
CID 176637587
(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol
CID 91927612
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
CID 101439978
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
CID 102217976
(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 165001616

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene (CID 123193050) is 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene is COCCOC1C=CC(C(C)C)=CC1S(C)(=O)=O.
What is the InChIKey of 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is YROOLXCEAQFEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-10(2)11-5-6-12(17-8-7-16-3)13(9-11)18(4,14)15/h5-6,9-10,12-13H,7-8H2,1-4H3.
What are the key properties of 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 274.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123193050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).