2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile

C13H23NO3S — CID 106831667

IUPAC2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCCC(C)(C)C#N
InChIInChI=1S/C13H23NO3S/c1-11-12(6-8-17-11)18(15,16)9-5-4-7-13(2,3)10-14/h11-12H,4-9H2,1-3H3
InChIKeyZZDBUJMEYAGLAQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.30
Rot. Bonds6

About 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile

2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile (PubChem CID 106831667) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile
PubChem CID106831667
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile
SMILESCC1OCCC1S(=O)(=O)CCCCC(C)(C)C#N
InChIInChI=1S/C13H23NO3S/c1-11-12(6-8-17-11)18(15,16)9-5-4-7-13(2,3)10-14/h11-12H,4-9H2,1-3H3
InChIKeyZZDBUJMEYAGLAQ-UHFFFAOYSA-N
XLogP2.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile
CID 65262888
2,2-Dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
CID 65262935
3-(2-Ethylsulfonylethyl)oxolane-3-carbonitrile
CID 65394385
3-(2-Methylsulfonylethyl)oxolane-3-carbonitrile
CID 65395210
3-(3-Methylsulfonylpropyl)oxolane-3-carbonitrile
CID 65395215
4-(3-Ethylsulfonylpropyl)oxane-4-carbonitrile
CID 65395416
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
4-[(2S,3R)-2-methyloxolan-3-yl]sulfonylbutanenitrile
CID 97839978
4-[(2R,3S)-2-methyloxolan-3-yl]sulfonylbutanenitrile
CID 97839979
4-[(2S,3S)-2-methyloxolan-3-yl]sulfonylbutanenitrile
CID 97839980

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile (CID 106831667) is 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile is CC1OCCC1S(=O)(=O)CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile?
The InChIKey is ZZDBUJMEYAGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-11-12(6-8-17-11)18(15,16)9-5-4-7-13(2,3)10-14/h11-12H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile?
2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile has a molecular weight of 273.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile is sourced from PubChem (CID 106831667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).