5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole

C14H16N2O2S — CID 125137894

IUPAC5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole
SMILESC[S@](=O)Cc1noc([C@H](c2ccccc2)C2CC2)n1
InChIInChI=1S/C14H16N2O2S/c1-19(17)9-12-15-14(18-16-12)13(11-7-8-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t13-,19+/m1/s1
InChIKeyXYOZVHRITMKZRW-YJYMSZOUSA-N
MW276.36 g/mol
LogP2.49
Rot. Bonds5

About 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole

5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole (PubChem CID 125137894) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole
PubChem CID125137894
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole
SMILESC[S@](=O)Cc1noc([C@H](c2ccccc2)C2CC2)n1
InChIInChI=1S/C14H16N2O2S/c1-19(17)9-12-15-14(18-16-12)13(11-7-8-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t13-,19+/m1/s1
InChIKeyXYOZVHRITMKZRW-YJYMSZOUSA-N
XLogP2.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
CID 41353965
5-[(1S)-1-cyclopropylethyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 99818778
2-(methylsulfinylmethyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 75507029
[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 116733877
5-[1-(4-benzylpiperidin-1-yl)ethyl]-3-ethyl-1,2,4-oxadiazole
CID 75805432
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884711
(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
phenyl-(3-propyl-1,2,4-oxadiazol-5-yl)methanol
CID 63850614
1-[(1R)-1-phenylethyl]-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]imidazolidine-2,4,5-trione
CID 95306822
cyclopropyl-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 62695171
1-methyl-4-[[4-[(4-methylphenyl)-phenylmethyl]cyclohexyl]-phenylmethyl]benzene
CID 169434588
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 104847420

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole (CID 125137894) is 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole is C[S@](=O)Cc1noc([C@H](c2ccccc2)C2CC2)n1.
What is the InChIKey of 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole?
The InChIKey is XYOZVHRITMKZRW-YJYMSZOUSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-19(17)9-12-15-14(18-16-12)13(11-7-8-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t13-,19+/m1/s1.
What are the key properties of 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole?
5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole has a molecular weight of 276.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 125137894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).