1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one

C10H9NO2S — CID 539510

IUPAC1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C10H9NO2S/c1-7(12)6-14-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3
InChIKeyAVEPOFNIZNWZCL-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.51
Rot. Bonds3

About 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one

1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one (PubChem CID 539510) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one
PubChem CID539510
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C10H9NO2S/c1-7(12)6-14-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3
InChIKeyAVEPOFNIZNWZCL-UHFFFAOYSA-N
XLogP2.51
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-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 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one (CID 539510) is 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one is CC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one?
The InChIKey is AVEPOFNIZNWZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(12)6-14-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one?
1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one has a molecular weight of 207.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).