3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole

C14H20N2O3S — CID 97031098

IUPAC3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)no1
InChIInChI=1S/C14H20N2O3S/c1-9-6-11(16-19-9)8-20(17)10(2)13-15-7-12(18-13)14(3,4)5/h6-7,10H,8H2,1-5H3/t10-,20+/m1/s1
InChIKeyGAWLCVAOQMFPNI-SBKAZYGRSA-N
MW296.39 g/mol
LogP3.28
Rot. Bonds4

About 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole

3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole (PubChem CID 97031098) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole
PubChem CID97031098
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)no1
InChIInChI=1S/C14H20N2O3S/c1-9-6-11(16-19-9)8-20(17)10(2)13-15-7-12(18-13)14(3,4)5/h6-7,10H,8H2,1-5H3/t10-,20+/m1/s1
InChIKeyGAWLCVAOQMFPNI-SBKAZYGRSA-N
XLogP3.28
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole (CID 97031098) is 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole is Cc1cc(C[S@](=O)[C@H](C)c2ncc(C(C)(C)C)o2)no1.
What is the InChIKey of 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is GAWLCVAOQMFPNI-SBKAZYGRSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-6-11(16-19-9)8-20(17)10(2)13-15-7-12(18-13)14(3,4)5/h6-7,10H,8H2,1-5H3/t10-,20+/m1/s1.
What are the key properties of 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole?
3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 296.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]sulfinyl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 97031098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).