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

C12H18F2OS — CID 10868653

IUPAC1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
SMILESCCCS(=O)C1=C(C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C12H18F2OS/c1-4-5-16(15)11-7-9(3)8(2)6-10(11)12(13)14/h12H,4-7H2,1-3H3
InChIKeyVQNMIQVCSIQUBH-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.79
Rot. Bonds4

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

1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene (PubChem CID 10868653) has the molecular formula C12H18F2OS and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
PubChem CID10868653
Molecular FormulaC12H18F2OS
Molecular Weight248.34 g/mol
Exact Mass248.10
IUPAC Name1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
SMILESCCCS(=O)C1=C(C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C12H18F2OS/c1-4-5-16(15)11-7-9(3)8(2)6-10(11)12(13)14/h12H,4-7H2,1-3H3
InChIKeyVQNMIQVCSIQUBH-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
2,4-Dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
CID 91326080
6-Ethyl-4,4-difluoro-5-methyl-2,3-dihydrothiopyran 1,1-dioxide
CID 171501323
1-(1,1,2,2,3,3-Hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
CID 11727757
1,4-Cyclohexadiene, 1-(difluoromethyl)-4,5-dimethyl-2-(propylsulfonyl)-
CID 11807551
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran 1-oxide
CID 22943739
5,6-dimethyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 13330833

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The IUPAC name of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene (CID 10868653) is 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene.
What is the SMILES notation for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The canonical SMILES for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene is CCCS(=O)C1=C(C(F)F)CC(C)=C(C)C1.
What is the InChIKey of 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The InChIKey is VQNMIQVCSIQUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2OS/c1-4-5-16(15)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-propylsulfinylcyclohexa-1,4-diene?
1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene has a molecular weight of 248.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene is sourced from PubChem (CID 10868653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).