5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene

C12H20O3S — CID 71023171

IUPAC5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CCC(OCCS(C)(=O)=O)C=C1
InChIInChI=1S/C12H20O3S/c1-3-4-11-5-7-12(8-6-11)15-9-10-16(2,13)14/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyARHWYPJCJOCIGH-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.10
Rot. Bonds6

About 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene

5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene (PubChem CID 71023171) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
PubChem CID71023171
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CCC(OCCS(C)(=O)=O)C=C1
InChIInChI=1S/C12H20O3S/c1-3-4-11-5-7-12(8-6-11)15-9-10-16(2,13)14/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyARHWYPJCJOCIGH-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene (CID 71023171) is 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene is CCCC1=CCC(OCCS(C)(=O)=O)C=C1.
What is the InChIKey of 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene?
The InChIKey is ARHWYPJCJOCIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-3-4-11-5-7-12(8-6-11)15-9-10-16(2,13)14/h5-7,12H,3-4,8-10H2,1-2H3.
What are the key properties of 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene?
5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene has a molecular weight of 244.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene is sourced from PubChem (CID 71023171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).