1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol

C13H14BrNO3S — CID 70975566

IUPAC1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(C)(O)[S@](C)=O
InChIInChI=1S/C13H14BrNO3S/c1-8-11(13(2,16)19(3)17)12(18-15-8)9-4-6-10(14)7-5-9/h4-7,16H,1-3H3/t13?,19-/m0/s1
InChIKeyXAASESJSLZPMFW-YFKXAPIDSA-N
MW344.23 g/mol
LogP2.96
Rot. Bonds3

About 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol

1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol (PubChem CID 70975566) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol
PubChem CID70975566
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(C)(O)[S@](C)=O
InChIInChI=1S/C13H14BrNO3S/c1-8-11(13(2,16)19(3)17)12(18-15-8)9-4-6-10(14)7-5-9/h4-7,16H,1-3H3/t13?,19-/m0/s1
InChIKeyXAASESJSLZPMFW-YFKXAPIDSA-N
XLogP2.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol?
The IUPAC name of 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol (CID 70975566) is 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol is Cc1noc(-c2ccc(Br)cc2)c1C(C)(O)[S@](C)=O.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol?
The InChIKey is XAASESJSLZPMFW-YFKXAPIDSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-8-11(13(2,16)19(3)17)12(18-15-8)9-4-6-10(14)7-5-9/h4-7,16H,1-3H3/t13?,19-/m0/s1.
What are the key properties of 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol?
1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol has a molecular weight of 344.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol is sourced from PubChem (CID 70975566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).