4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one

C12H13NO2S — CID 12551595

IUPAC4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one
SMILESCSCCC1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H13NO2S/c1-16-8-7-10-12(14)15-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHLNIXSNAXXMHSE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.11
Rot. Bonds4

About 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one

4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one (PubChem CID 12551595) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one
PubChem CID12551595
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one
SMILESCSCCC1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H13NO2S/c1-16-8-7-10-12(14)15-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHLNIXSNAXXMHSE-UHFFFAOYSA-N
XLogP2.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one (CID 12551595) is 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one is CSCCC1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one?
The InChIKey is HLNIXSNAXXMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16-8-7-10-12(14)15-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one?
4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one has a molecular weight of 235.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 12551595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).