2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene

C15H18O2S — CID 88803299

IUPAC2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene
SMILESCC1=C(C#CC2CCCCC2)C=CC(=S(=O)=O)C1
InChIInChI=1S/C15H18O2S/c1-12-11-15(18(16)17)10-9-14(12)8-7-13-5-3-2-4-6-13/h9-10,13H,2-6,11H2,1H3
InChIKeyCXLYUISCGXJXJC-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.90
Rot. Bonds

About 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene

2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene (PubChem CID 88803299) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene
PubChem CID88803299
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene
SMILESCC1=C(C#CC2CCCCC2)C=CC(=S(=O)=O)C1
InChIInChI=1S/C15H18O2S/c1-12-11-15(18(16)17)10-9-14(12)8-7-13-5-3-2-4-6-13/h9-10,13H,2-6,11H2,1H3
InChIKeyCXLYUISCGXJXJC-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene (CID 88803299) is 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene is CC1=C(C#CC2CCCCC2)C=CC(=S(=O)=O)C1.
What is the InChIKey of 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is CXLYUISCGXJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-12-11-15(18(16)17)10-9-14(12)8-7-13-5-3-2-4-6-13/h9-10,13H,2-6,11H2,1H3.
What are the key properties of 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene?
2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 262.37 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 88803299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).