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

C12H12FNO2S — CID 95593610

IUPAC3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccccc2F)no1
InChIInChI=1S/C12H12FNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1
InChIKeyIEAQVTXQWHLBIM-KRWDZBQOSA-N
MW253.30 g/mol
LogP2.57
Rot. Bonds4

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

3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (PubChem CID 95593610) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
PubChem CID95593610
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccccc2F)no1
InChIInChI=1S/C12H12FNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1
InChIKeyIEAQVTXQWHLBIM-KRWDZBQOSA-N
XLogP2.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95062171
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
5-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332582
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
CID 56827604
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95062159
3-[(2-methylphenyl)methylsulfinylmethyl]-5-phenyl-1,2-oxazole
CID 86923060
1-(2,3-difluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 51079483
N-benzyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]acetamide
CID 95326812
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154888259
(3R)-3-amino-4-(2-fluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 11551038
N-[(2-fluorophenyl)methyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994410

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (CID 95593610) is 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is Cc1cc(C[S@@](=O)Cc2ccccc2F)no1.
What is the InChIKey of 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is IEAQVTXQWHLBIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 253.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 95593610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).