(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

C11H15F3N2O3S — CID 164638873

IUPAC(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(Cc1nc([C@H]2CCS(=O)(=O)C2)no1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-10(2,11(12,13)14)5-8-15-9(16-19-8)7-3-4-20(17,18)6-7/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyXLRYGVXHKGAVSH-ZETCQYMHSA-N
MW312.31 g/mol
LogP2.10
Rot. Bonds3

About (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (PubChem CID 164638873) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
PubChem CID164638873
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(Cc1nc([C@H]2CCS(=O)(=O)C2)no1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-10(2,11(12,13)14)5-8-15-9(16-19-8)7-3-4-20(17,18)6-7/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyXLRYGVXHKGAVSH-ZETCQYMHSA-N
XLogP2.10
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
1-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 115336055
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 113289869
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (CID 164638873) is (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is CC(C)(Cc1nc([C@H]2CCS(=O)(=O)C2)no1)C(F)(F)F.
What is the InChIKey of (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is XLRYGVXHKGAVSH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-10(2,11(12,13)14)5-8-15-9(16-19-8)7-3-4-20(17,18)6-7/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 312.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 164638873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).