4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran

C8H11F3S — CID 24978403

IUPAC4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C(F)(F)F)SC1
InChIInChI=1S/C8H11F3S/c1-5-3-7(8(9,10)11)12-4-6(5)2/h7H,3-4H2,1-2H3
InChIKeyUCBVKTQKJXWYHQ-UHFFFAOYSA-N
MW196.24 g/mol
LogP3.39
Rot. Bonds

About 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran

4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran (PubChem CID 24978403) has the molecular formula C8H11F3S and a molecular weight of 196.24 g/mol. Its IUPAC name is 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
PubChem CID24978403
Molecular FormulaC8H11F3S
Molecular Weight196.24 g/mol
Exact Mass196.05
IUPAC Name4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C(F)(F)F)SC1
InChIInChI=1S/C8H11F3S/c1-5-3-7(8(9,10)11)12-4-6(5)2/h7H,3-4H2,1-2H3
InChIKeyUCBVKTQKJXWYHQ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran (CID 24978403) is 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran is CC1=C(C)CC(C(F)(F)F)SC1.
What is the InChIKey of 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran?
The InChIKey is UCBVKTQKJXWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3S/c1-5-3-7(8(9,10)11)12-4-6(5)2/h7H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran?
4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran has a molecular weight of 196.24 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 24978403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).