3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile

C13H13NO2S — CID 116922296

IUPAC3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
SMILESCCSc1ccc(C(=O)C2(C#N)COC2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-17-11-5-3-10(4-6-11)12(15)13(7-14)8-16-9-13/h3-6H,2,8-9H2,1H3
InChIKeyKHDIZHUGQVPIFZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile

3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile (PubChem CID 116922296) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
PubChem CID116922296
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
SMILESCCSc1ccc(C(=O)C2(C#N)COC2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-17-11-5-3-10(4-6-11)12(15)13(7-14)8-16-9-13/h3-6H,2,8-9H2,1H3
InChIKeyKHDIZHUGQVPIFZ-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]ethanone
CID 116873753
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
CID 116871876
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
4-(4-chlorobenzoyl)oxane-4-carbonitrile
CID 97035179
3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922287
2-(4-ethylpiperazin-1-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 93193093
4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
CID 116920293

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile (CID 116922296) is 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile is CCSc1ccc(C(=O)C2(C#N)COC2)cc1.
What is the InChIKey of 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile?
The InChIKey is KHDIZHUGQVPIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-17-11-5-3-10(4-6-11)12(15)13(7-14)8-16-9-13/h3-6H,2,8-9H2,1H3.
What are the key properties of 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile?
3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116922296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).