2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole

C13H13ClFNO2S — CID 99782673

IUPAC2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(C[S@](=O)Cc2c(F)cccc2Cl)oc1C
InChIInChI=1S/C13H13ClFNO2S/c1-8-9(2)18-13(16-8)7-19(17)6-10-11(14)4-3-5-12(10)15/h3-5H,6-7H2,1-2H3/t19-/m1/s1
InChIKeyVOSRTKHVJWGDBC-LJQANCHMSA-N
MW301.77 g/mol
LogP3.53
Rot. Bonds4

About 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole

2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 99782673) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID99782673
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(C[S@](=O)Cc2c(F)cccc2Cl)oc1C
InChIInChI=1S/C13H13ClFNO2S/c1-8-9(2)18-13(16-8)7-19(17)6-10-11(14)4-3-5-12(10)15/h3-5H,6-7H2,1-2H3/t19-/m1/s1
InChIKeyVOSRTKHVJWGDBC-LJQANCHMSA-N
XLogP3.53
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylsulfinylmethyl]-4,5-dimethyl-1,3-oxazole
CID 75502277
5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332595
2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene
CID 94798093
1-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81188182
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
4,5-dimethyl-2-[(5-phenyl-1,3-thiazol-2-yl)methylsulfinylmethyl]-1,3-oxazole
CID 75502302
5-[1-[(2-chloro-6-fluorophenyl)methylsulfinyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 56783995
3-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 47359083
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114181032
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
CID 106377662
2-[4-[(2-chloro-6-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64928585

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole (CID 99782673) is 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(C[S@](=O)Cc2c(F)cccc2Cl)oc1C.
What is the InChIKey of 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is VOSRTKHVJWGDBC-LJQANCHMSA-N. The full InChI is InChI=1S/C13H13ClFNO2S/c1-8-9(2)18-13(16-8)7-19(17)6-10-11(14)4-3-5-12(10)15/h3-5H,6-7H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 301.77 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 99782673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).