4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene

C20H18F3NO3S — CID 21408814

IUPAC4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCC(S)C(=O)O.FC(F)(F)c1cc2ccc1-2.c1ccc(-c2cocn2)cc1
InChIInChI=1S/C9H7NO.C7H3F3.C4H8O2S/c1-2-4-8(5-3-1)9-6-11-7-10-9;8-7(9,10)6-3-4-1-2-5(4)6;1-2-3(7)4(5)6/h1-7H;1-3H;3,7H,2H2,1H3,(H,5,6)
InChIKeyWJRXDPITTYNOTN-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.81
Rot. Bonds3

About 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene

4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 21408814) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID21408814
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCCC(S)C(=O)O.FC(F)(F)c1cc2ccc1-2.c1ccc(-c2cocn2)cc1
InChIInChI=1S/C9H7NO.C7H3F3.C4H8O2S/c1-2-4-8(5-3-1)9-6-11-7-10-9;8-7(9,10)6-3-4-1-2-5(4)6;1-2-3(7)4(5)6/h1-7H;1-3H;3,7H,2H2,1H3,(H,5,6)
InChIKeyWJRXDPITTYNOTN-UHFFFAOYSA-N
XLogP5.81
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene (CID 21408814) is 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene is CCC(S)C(=O)O.FC(F)(F)c1cc2ccc1-2.c1ccc(-c2cocn2)cc1.
What is the InChIKey of 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is WJRXDPITTYNOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C7H3F3.C4H8O2S/c1-2-4-8(5-3-1)9-6-11-7-10-9;8-7(9,10)6-3-4-1-2-5(4)6;1-2-3(7)4(5)6/h1-7H;1-3H;3,7H,2H2,1H3,(H,5,6).
What are the key properties of 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene?
4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 409.43 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,3-oxazole;2-sulfanylbutanoic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 21408814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).