4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol

C18H17NO3S — CID 21108704

IUPAC4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol
SMILESOc1ccc(-c2coc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C18H17NO3S/c20-15-8-6-14(7-9-15)17-12-22-18(19-17)13-23-11-10-21-16-4-2-1-3-5-16/h1-9,12,20H,10-11,13H2
InChIKeySGGPOBLJULRNQM-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.36
Rot. Bonds7

About 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol

4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol (PubChem CID 21108704) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol.

Molecular Properties

Compound Name4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol
PubChem CID21108704
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol
SMILESOc1ccc(-c2coc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C18H17NO3S/c20-15-8-6-14(7-9-15)17-12-22-18(19-17)13-23-11-10-21-16-4-2-1-3-5-16/h1-9,12,20H,10-11,13H2
InChIKeySGGPOBLJULRNQM-UHFFFAOYSA-N
XLogP4.36
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol?
The IUPAC name of 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol (CID 21108704) is 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol.
What is the SMILES notation for 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol?
The canonical SMILES for 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol is Oc1ccc(-c2coc(CSCCOc3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol?
The InChIKey is SGGPOBLJULRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-15-8-6-14(7-9-15)17-12-22-18(19-17)13-23-11-10-21-16-4-2-1-3-5-16/h1-9,12,20H,10-11,13H2.
What are the key properties of 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol?
4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol has a molecular weight of 327.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-4-yl]phenol is sourced from PubChem (CID 21108704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).