5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C17H15ClN2O2S — CID 94820997

IUPAC5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C[S@@](=O)Cc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H15ClN2O2S/c1-12-5-4-7-13(9-12)17-19-16(22-20-17)11-23(21)10-14-6-2-3-8-15(14)18/h2-9H,10-11H2,1H3/t23-/m0/s1
InChIKeyJNJQKSOVHICFLQ-QHCPKHFHSA-N
MW346.84 g/mol
LogP4.15
Rot. Bonds5

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

5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 94820997) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID94820997
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C[S@@](=O)Cc3ccccc3Cl)n2)c1
InChIInChI=1S/C17H15ClN2O2S/c1-12-5-4-7-13(9-12)17-19-16(22-20-17)11-23(21)10-14-6-2-3-8-15(14)18/h2-9H,10-11H2,1H3/t23-/m0/s1
InChIKeyJNJQKSOVHICFLQ-QHCPKHFHSA-N
XLogP4.15
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
3-(3-methoxyphenyl)-5-[[(R)-(4-methylphenyl)methylsulfinyl]methyl]-1,2,4-oxadiazole
CID 95330988
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
N-[3-(2-chlorophenyl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140582
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
1-(2-chlorophenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 27097699
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
(E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide
CID 12004936

Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 94820997) is 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(C[S@@](=O)Cc3ccccc3Cl)n2)c1.
What is the InChIKey of 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is JNJQKSOVHICFLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-12-5-4-7-13(9-12)17-19-16(22-20-17)11-23(21)10-14-6-2-3-8-15(14)18/h2-9H,10-11H2,1H3/t23-/m0/s1.
What are the key properties of 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 346.84 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 94820997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).