2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile

C12H21NO3S — CID 113336435

IUPAC2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C12H21NO3S/c1-10-11(5-7-16-10)17(14,15)8-4-6-12(2,3)9-13/h10-11H,4-8H2,1-3H3
InChIKeyIAIKWCSJJQEZSN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.91
Rot. Bonds5

About 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile

2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile (PubChem CID 113336435) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile
PubChem CID113336435
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C12H21NO3S/c1-10-11(5-7-16-10)17(14,15)8-4-6-12(2,3)9-13/h10-11H,4-8H2,1-3H3
InChIKeyIAIKWCSJJQEZSN-UHFFFAOYSA-N
XLogP1.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Methoxypropylsulfonyl)-2,2-dimethylpentanenitrile
CID 65262785
2,2-Dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile
CID 65262888
2,2-Dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
CID 65262935
5-(2-Methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
2,2-Dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile
CID 65263397
4-(2-Ethylsulfonylethyl)oxane-4-carbonitrile
CID 65394169
3-(2-Ethylsulfonylethyl)oxolane-3-carbonitrile
CID 65394385
3-(2-Methylsulfonylethyl)oxolane-3-carbonitrile
CID 65395210
3-(3-Methylsulfonylpropyl)oxolane-3-carbonitrile
CID 65395215
3-(3-Ethylsulfonylpropyl)oxolane-3-carbonitrile
CID 65395425
4-(2-Methyloxolan-3-yl)sulfonylbutanenitrile
CID 75510294
4-[(2R,3R)-2-methyloxolan-3-yl]sulfonylbutanenitrile
CID 97839977

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile (CID 113336435) is 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile is CC1OCCC1S(=O)(=O)CCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile?
The InChIKey is IAIKWCSJJQEZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-10-11(5-7-16-10)17(14,15)8-4-6-12(2,3)9-13/h10-11H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile?
2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile has a molecular weight of 259.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile is sourced from PubChem (CID 113336435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).