3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

C12H13NO2S — CID 81330248

IUPAC3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCC1CCC(C(=O)C(C#N)c2cccs2)O1
InChIInChI=1S/C12H13NO2S/c1-8-4-5-10(15-8)12(14)9(7-13)11-3-2-6-16-11/h2-3,6,8-10H,4-5H2,1H3
InChIKeyFKMOQDAUHXJNPL-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.49
Rot. Bonds3

About 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (PubChem CID 81330248) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
PubChem CID81330248
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCC1CCC(C(=O)C(C#N)c2cccs2)O1
InChIInChI=1S/C12H13NO2S/c1-8-4-5-10(15-8)12(14)9(7-13)11-3-2-6-16-11/h2-3,6,8-10H,4-5H2,1H3
InChIKeyFKMOQDAUHXJNPL-UHFFFAOYSA-N
XLogP2.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
CID 125150545
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
CID 62502913
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
CID 113369221
N-[(1R)-1-cyanoethyl]-5-methyloxolane-2-carboxamide
CID 130736791
5-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688785
3-cyano-N-cyclopentyl-3-thiophen-2-ylpropanamide
CID 82131202
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate
CID 12987269

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (CID 81330248) is 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is CC1CCC(C(=O)C(C#N)c2cccs2)O1.
What is the InChIKey of 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The InChIKey is FKMOQDAUHXJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-4-5-10(15-8)12(14)9(7-13)11-3-2-6-16-11/h2-3,6,8-10H,4-5H2,1H3.
What are the key properties of 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 81330248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).