5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole

C12H11ClFNO2S — CID 95332595

IUPAC5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2c(F)cccc2Cl)on1
InChIInChI=1S/C12H11ClFNO2S/c1-8-5-9(17-15-8)6-18(16)7-10-11(13)3-2-4-12(10)14/h2-5H,6-7H2,1H3/t18-/m1/s1
InChIKeyLGMQIPKALKLTRR-GOSISDBHSA-N
MW287.74 g/mol
LogP3.22
Rot. Bonds4

About 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole

5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole (PubChem CID 95332595) has the molecular formula C12H11ClFNO2S and a molecular weight of 287.74 g/mol. Its IUPAC name is 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
PubChem CID95332595
Molecular FormulaC12H11ClFNO2S
Molecular Weight287.74 g/mol
Exact Mass287.02
IUPAC Name5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2c(F)cccc2Cl)on1
InChIInChI=1S/C12H11ClFNO2S/c1-8-5-9(17-15-8)6-18(16)7-10-11(13)3-2-4-12(10)14/h2-5H,6-7H2,1H3/t18-/m1/s1
InChIKeyLGMQIPKALKLTRR-GOSISDBHSA-N
XLogP3.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole (CID 95332595) is 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole is Cc1cc(C[S@@](=O)Cc2c(F)cccc2Cl)on1.
What is the InChIKey of 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is LGMQIPKALKLTRR-GOSISDBHSA-N. The full InChI is InChI=1S/C12H11ClFNO2S/c1-8-5-9(17-15-8)6-18(16)7-10-11(13)3-2-4-12(10)14/h2-5H,6-7H2,1H3/t18-/m1/s1.
What are the key properties of 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole?
5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 287.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 95332595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).