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

C17H22N2O3S — CID 154784814

IUPAC3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)Cc1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)10-12-6-4-5-7-14(12)16-18-15(19-22-16)13-8-9-23(20,21)11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyAYPSEUQUTYXIHJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.23
Rot. Bonds3

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

3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (PubChem CID 154784814) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
PubChem CID154784814
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)Cc1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)10-12-6-4-5-7-14(12)16-18-15(19-22-16)13-8-9-23(20,21)11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyAYPSEUQUTYXIHJ-UHFFFAOYSA-N
XLogP3.23
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
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]-3,3-dimethylbutan-2-one
CID 115337499
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-[2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65412676
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
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 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (CID 154784814) is 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is CC(C)(C)Cc1ccccc1-c1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is AYPSEUQUTYXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)10-12-6-4-5-7-14(12)16-18-15(19-22-16)13-8-9-23(20,21)11-13/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 334.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 154784814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).