4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile

C10H19NO3S — CID 65262786

IUPAC4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCOCCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NO3S/c1-10(2,9-11)5-8-15(12,13)7-4-6-14-3/h4-8H2,1-3H3
InChIKeyQOCMXWCCYBTTAS-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.38
Rot. Bonds7

About 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile

4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile (PubChem CID 65262786) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile
PubChem CID65262786
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile
SMILESCOCCCS(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NO3S/c1-10(2,9-11)5-8-15(12,13)7-4-6-14-3/h4-8H2,1-3H3
InChIKeyQOCMXWCCYBTTAS-UHFFFAOYSA-N
XLogP1.38
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile (CID 65262786) is 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile is COCCCS(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile?
The InChIKey is QOCMXWCCYBTTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,9-11)5-8-15(12,13)7-4-6-14-3/h4-8H2,1-3H3.
What are the key properties of 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile?
4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile has a molecular weight of 233.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfonyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65262786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).