1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene

C12H18F2O2S — CID 11807551

IUPAC1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene
SMILESCCCS(=O)(=O)C1=C(C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C12H18F2O2S/c1-4-5-17(15,16)11-7-9(3)8(2)6-10(11)12(13)14/h12H,4-7H2,1-3H3
InChIKeyWXJQBSXOWKYTBO-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.46
Rot. Bonds4

About 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene

1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene (PubChem CID 11807551) has the molecular formula C12H18F2O2S and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene
PubChem CID11807551
Molecular FormulaC12H18F2O2S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene
SMILESCCCS(=O)(=O)C1=C(C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C12H18F2O2S/c1-4-5-17(15,16)11-7-9(3)8(2)6-10(11)12(13)14/h12H,4-7H2,1-3H3
InChIKeyWXJQBSXOWKYTBO-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.46
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 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene?
The IUPAC name of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene (CID 11807551) is 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene.
What is the SMILES notation for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene?
The canonical SMILES for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene is CCCS(=O)(=O)C1=C(C(F)F)CC(C)=C(C)C1.
What is the InChIKey of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene?
The InChIKey is WXJQBSXOWKYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2S/c1-4-5-17(15,16)11-7-9(3)8(2)6-10(11)12(13)14/h12H,4-7H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene?
1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene has a molecular weight of 264.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfonylcyclohexa-1,4-diene is sourced from PubChem (CID 11807551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).