2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile

C12H15NOS — CID 116873690

IUPAC2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile
SMILESCc1ccsc1C1(C(C)(C)C#N)COC1
InChIInChI=1S/C12H15NOS/c1-9-4-5-15-10(9)12(7-14-8-12)11(2,3)6-13/h4-5H,7-8H2,1-3H3
InChIKeyZLFGESGRBZMXKY-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.87
Rot. Bonds2

About 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile

2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile (PubChem CID 116873690) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile
PubChem CID116873690
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile
SMILESCc1ccsc1C1(C(C)(C)C#N)COC1
InChIInChI=1S/C12H15NOS/c1-9-4-5-15-10(9)12(7-14-8-12)11(2,3)6-13/h4-5H,7-8H2,1-3H3
InChIKeyZLFGESGRBZMXKY-UHFFFAOYSA-N
XLogP2.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873637
3-(3-methylthiophen-2-yl)oxetane-3-carbaldehyde
CID 116872428
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
[1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclopropyl]methanamine
CID 116874842
1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propan-2-amine
CID 116869900
2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
CID 116927724
N-methyl-4-[3-(3-methylthiophen-2-yl)oxetan-3-yl]aniline
CID 116871239
2-amino-1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]ethanol
CID 116874546
2-methyl-2-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873664
2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873668
1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid
CID 116875001
2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile (CID 116873690) is 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile is Cc1ccsc1C1(C(C)(C)C#N)COC1.
What is the InChIKey of 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile?
The InChIKey is ZLFGESGRBZMXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-4-5-15-10(9)12(7-14-8-12)11(2,3)6-13/h4-5H,7-8H2,1-3H3.
What are the key properties of 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile?
2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile has a molecular weight of 221.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).