5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one

C8H11F3OS — CID 174347965

IUPAC5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one
SMILESCC(C)C1CC(=O)C(C(F)(F)F)S1
InChIInChI=1S/C8H11F3OS/c1-4(2)6-3-5(12)7(13-6)8(9,10)11/h4,6-7H,3H2,1-2H3
InChIKeyCKALERURIGSONI-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.65
Rot. Bonds1

About 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one

5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one (PubChem CID 174347965) has the molecular formula C8H11F3OS and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one.

Molecular Properties

Compound Name5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one
PubChem CID174347965
Molecular FormulaC8H11F3OS
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one
SMILESCC(C)C1CC(=O)C(C(F)(F)F)S1
InChIInChI=1S/C8H11F3OS/c1-4(2)6-3-5(12)7(13-6)8(9,10)11/h4,6-7H,3H2,1-2H3
InChIKeyCKALERURIGSONI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one?
The IUPAC name of 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one (CID 174347965) is 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one.
What is the SMILES notation for 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one?
The canonical SMILES for 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one is CC(C)C1CC(=O)C(C(F)(F)F)S1.
What is the InChIKey of 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one?
The InChIKey is CKALERURIGSONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3OS/c1-4(2)6-3-5(12)7(13-6)8(9,10)11/h4,6-7H,3H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one?
5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one has a molecular weight of 212.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-(trifluoromethyl)thiolan-3-one is sourced from PubChem (CID 174347965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).