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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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).