4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one

C14H15NO2S — CID 103520282

IUPAC4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCc1coc(SCCCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H15NO2S/c1-11-10-17-14(15-11)18-9-5-8-13(16)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyXYTQSKULUGYWDO-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.74
Rot. Bonds6

About 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one

4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 103520282) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID103520282
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCc1coc(SCCCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H15NO2S/c1-11-10-17-14(15-11)18-9-5-8-13(16)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyXYTQSKULUGYWDO-UHFFFAOYSA-N
XLogP3.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one 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 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one (CID 103520282) is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one is Cc1coc(SCCCC(=O)c2ccccc2)n1.
What is the InChIKey of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is XYTQSKULUGYWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-11-10-17-14(15-11)18-9-5-8-13(16)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 261.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 103520282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).