1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone

C13H16O2S — CID 79326532

IUPAC1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone
SMILESCCc1ccc(C(=O)CSC2COC2)cc1
InChIInChI=1S/C13H16O2S/c1-2-10-3-5-11(6-4-10)13(14)9-16-12-7-15-8-12/h3-6,12H,2,7-9H2,1H3
InChIKeyKVFQCSTYUNFSOJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.56
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone

1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone (PubChem CID 79326532) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone
PubChem CID79326532
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone
SMILESCCc1ccc(C(=O)CSC2COC2)cc1
InChIInChI=1S/C13H16O2S/c1-2-10-3-5-11(6-4-10)13(14)9-16-12-7-15-8-12/h3-6,12H,2,7-9H2,1H3
InChIKeyKVFQCSTYUNFSOJ-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone (CID 79326532) is 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone is CCc1ccc(C(=O)CSC2COC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone?
The InChIKey is KVFQCSTYUNFSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-10-3-5-11(6-4-10)13(14)9-16-12-7-15-8-12/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone?
1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanone is sourced from PubChem (CID 79326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).