(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene

C12H20O2S — CID 126635593

IUPAC(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene
SMILESC/C1=C/CC/C=C(/S(C)(=O)=O)CCCC1
InChIInChI=1S/C12H20O2S/c1-11-7-3-5-9-12(15(2,13)14)10-6-4-8-11/h7,9H,3-6,8,10H2,1-2H3/b11-7-,12-9+
InChIKeyGTRBCFNJIBOENJ-VNPQWULESA-N
MW228.36 g/mol
LogP3.22
Rot. Bonds1

About (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene

(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene (PubChem CID 126635593) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene.

Molecular Properties

Compound Name(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene
PubChem CID126635593
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene
SMILESC/C1=C/CC/C=C(/S(C)(=O)=O)CCCC1
InChIInChI=1S/C12H20O2S/c1-11-7-3-5-9-12(15(2,13)14)10-6-4-8-11/h7,9H,3-6,8,10H2,1-2H3/b11-7-,12-9+
InChIKeyGTRBCFNJIBOENJ-VNPQWULESA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene?
The IUPAC name of (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene (CID 126635593) is (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene.
What is the SMILES notation for (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene?
The canonical SMILES for (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene is C/C1=C/CC/C=C(/S(C)(=O)=O)CCCC1.
What is the InChIKey of (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene?
The InChIKey is GTRBCFNJIBOENJ-VNPQWULESA-N. The full InChI is InChI=1S/C12H20O2S/c1-11-7-3-5-9-12(15(2,13)14)10-6-4-8-11/h7,9H,3-6,8,10H2,1-2H3/b11-7-,12-9+.
What are the key properties of (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene?
(1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene has a molecular weight of 228.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E)-1-methyl-6-methylsulfonylcyclodeca-1,5-diene is sourced from PubChem (CID 126635593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).