1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone

C10H13NO2S — CID 115093466

IUPAC1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1cnoc1C1CCCSC1
InChIInChI=1S/C10H13NO2S/c1-7(12)9-5-11-13-10(9)8-3-2-4-14-6-8/h5,8H,2-4,6H2,1H3
InChIKeyIVJMHWOHQJADAQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.49
Rot. Bonds2

About 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone

1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone (PubChem CID 115093466) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone
PubChem CID115093466
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1cnoc1C1CCCSC1
InChIInChI=1S/C10H13NO2S/c1-7(12)9-5-11-13-10(9)8-3-2-4-14-6-8/h5,8H,2-4,6H2,1H3
InChIKeyIVJMHWOHQJADAQ-UHFFFAOYSA-N
XLogP2.49
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone (CID 115093466) is 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone is CC(=O)c1cnoc1C1CCCSC1.
What is the InChIKey of 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is IVJMHWOHQJADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(12)9-5-11-13-10(9)8-3-2-4-14-6-8/h5,8H,2-4,6H2,1H3.
What are the key properties of 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone?
1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 211.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 115093466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).