3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol

C15H19FN2O4S — CID 111469817

IUPAC3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol
SMILESCc1ccc(-c2noc(C(C)S(=O)(=O)CC(C)CO)n2)cc1F
InChIInChI=1S/C15H19FN2O4S/c1-9(7-19)8-23(20,21)11(3)15-17-14(18-22-15)12-5-4-10(2)13(16)6-12/h4-6,9,11,19H,7-8H2,1-3H3
InChIKeyIYSYOPNXXLKRIN-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.29
Rot. Bonds6

About 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol

3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol (PubChem CID 111469817) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol
PubChem CID111469817
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol
SMILESCc1ccc(-c2noc(C(C)S(=O)(=O)CC(C)CO)n2)cc1F
InChIInChI=1S/C15H19FN2O4S/c1-9(7-19)8-23(20,21)11(3)15-17-14(18-22-15)12-5-4-10(2)13(16)6-12/h4-6,9,11,19H,7-8H2,1-3H3
InChIKeyIYSYOPNXXLKRIN-UHFFFAOYSA-N
XLogP2.29
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate
CID 60542241
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol (CID 111469817) is 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol is Cc1ccc(-c2noc(C(C)S(=O)(=O)CC(C)CO)n2)cc1F.
What is the InChIKey of 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol?
The InChIKey is IYSYOPNXXLKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-9(7-19)8-23(20,21)11(3)15-17-14(18-22-15)12-5-4-10(2)13(16)6-12/h4-6,9,11,19H,7-8H2,1-3H3.
What are the key properties of 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol?
3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol has a molecular weight of 342.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol is sourced from PubChem (CID 111469817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).