2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one

C11H11NO2S — CID 13350751

IUPAC2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C11H11NO2S/c1-11(2)12-9(10(13)14-11)15-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyUEMWSIOUCISNNN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.47
Rot. Bonds1

About 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one

2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one (PubChem CID 13350751) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
PubChem CID13350751
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C11H11NO2S/c1-11(2)12-9(10(13)14-11)15-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyUEMWSIOUCISNNN-UHFFFAOYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one
CID 11242231
Ethyl 2-methylimino-2-phenylsulfanylacetate
CID 123622824
(2-Ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride
CID 110191455
Ethyl 2-imino-2-phenylsulfanylacetate
CID 110191456

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one?
The IUPAC name of 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one (CID 13350751) is 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one.
What is the SMILES notation for 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one?
The canonical SMILES for 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one is CC1(C)N=C(Sc2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one?
The InChIKey is UEMWSIOUCISNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-11(2)12-9(10(13)14-11)15-8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one?
2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one has a molecular weight of 221.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one is sourced from PubChem (CID 13350751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).