2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one

C14H15NO2S — CID 55640345

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccccc2)oc1C
InChIInChI=1S/C14H15NO2S/c1-9-10(2)17-14(15-9)18-11(3)13(16)12-7-5-4-6-8-12/h4-8,11H,1-3H3
InChIKeySGAGGHMZXVJKLG-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.65
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 55640345) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID55640345
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccccc2)oc1C
InChIInChI=1S/C14H15NO2S/c1-9-10(2)17-14(15-9)18-11(3)13(16)12-7-5-4-6-8-12/h4-8,11H,1-3H3
InChIKeySGAGGHMZXVJKLG-UHFFFAOYSA-N
XLogP3.65
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one (CID 55640345) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one is Cc1nc(SC(C)C(=O)c2ccccc2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is SGAGGHMZXVJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-10(2)17-14(15-9)18-11(3)13(16)12-7-5-4-6-8-12/h4-8,11H,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one has a molecular weight of 261.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 55640345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).