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

C10H19NO2S — CID 65263186

IUPAC4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCOCCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NO2S/c1-10(2,9-11)5-8-14(12)7-4-6-13-3/h4-8H2,1-3H3
InChIKeyMNOVVGXWMYSPCM-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.71
Rot. Bonds7

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

4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile (PubChem CID 65263186) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile
PubChem CID65263186
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile
SMILESCOCCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NO2S/c1-10(2,9-11)5-8-14(12)7-4-6-13-3/h4-8H2,1-3H3
InChIKeyMNOVVGXWMYSPCM-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile (CID 65263186) is 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile is COCCCS(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile?
The InChIKey is MNOVVGXWMYSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,9-11)5-8-14(12)7-4-6-13-3/h4-8H2,1-3H3.
What are the key properties of 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile?
4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile has a molecular weight of 217.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfinyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65263186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).