4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol

C19H21NO2S — CID 21408454

IUPAC4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol
SMILESCc1ccc(-c2ncoc2-c2ccc(C)cc2)cc1.OCCS
InChIInChI=1S/C17H15NO.C2H6OS/c1-12-3-7-14(8-4-12)16-17(19-11-18-16)15-9-5-13(2)6-10-15;3-1-2-4/h3-11H,1-2H3;3-4H,1-2H2
InChIKeyDDFIQLVMUTZULL-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.53
Rot. Bonds3

About 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol

4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol (PubChem CID 21408454) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol.

Molecular Properties

Compound Name4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol
PubChem CID21408454
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol
SMILESCc1ccc(-c2ncoc2-c2ccc(C)cc2)cc1.OCCS
InChIInChI=1S/C17H15NO.C2H6OS/c1-12-3-7-14(8-4-12)16-17(19-11-18-16)15-9-5-13(2)6-10-15;3-1-2-4/h3-11H,1-2H3;3-4H,1-2H2
InChIKeyDDFIQLVMUTZULL-UHFFFAOYSA-N
XLogP4.53
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.53
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 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol?
The IUPAC name of 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol (CID 21408454) is 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol.
What is the SMILES notation for 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol?
The canonical SMILES for 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol is Cc1ccc(-c2ncoc2-c2ccc(C)cc2)cc1.OCCS.
What is the InChIKey of 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol?
The InChIKey is DDFIQLVMUTZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO.C2H6OS/c1-12-3-7-14(8-4-12)16-17(19-11-18-16)15-9-5-13(2)6-10-15;3-1-2-4/h3-11H,1-2H3;3-4H,1-2H2.
What are the key properties of 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol?
4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol has a molecular weight of 327.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methylphenyl)-1,3-oxazole;2-sulfanylethanol is sourced from PubChem (CID 21408454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).