5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole

C12H12ClFN2O2S — CID 56783995

IUPAC5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C12H12ClFN2O2S/c1-7(12-15-8(2)16-18-12)19(17)6-9-10(13)4-3-5-11(9)14/h3-5,7H,6H2,1-2H3
InChIKeyOXZLUXWQDDLDFS-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.18
Rot. Bonds4

About 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 56783995) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID56783995
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C12H12ClFN2O2S/c1-7(12-15-8(2)16-18-12)19(17)6-9-10(13)4-3-5-11(9)14/h3-5,7H,6H2,1-2H3
InChIKeyOXZLUXWQDDLDFS-UHFFFAOYSA-N
XLogP3.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S)-1-[(R)-(2-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95617084
3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole
CID 95617070
5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332595
2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole
CID 99782673
(2S)-2-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169378
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
(2R)-2-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599486
(2S)-2-[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599483
1-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81188182
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 56783995) is 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C(C)S(=O)Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is OXZLUXWQDDLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c1-7(12-15-8(2)16-18-12)19(17)6-9-10(13)4-3-5-11(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 302.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 56783995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).