2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C12H8F3NO3S — CID 58428649

IUPAC2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(SCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)9-8(10(17)18)19-11(16-9)20-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18)
InChIKeyWOFLKADCPXHBOM-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.68
Rot. Bonds4

About 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 58428649) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID58428649
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(SCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)9-8(10(17)18)19-11(16-9)20-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18)
InChIKeyWOFLKADCPXHBOM-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 58428649) is 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(SCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is WOFLKADCPXHBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)9-8(10(17)18)19-11(16-9)20-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18).
What are the key properties of 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 58428649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).