4-butylsulfinyl-2,2-dimethylbutanenitrile

C10H19NOS — CID 65263242

IUPAC4-butylsulfinyl-2,2-dimethylbutanenitrile
SMILESCCCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NOS/c1-4-5-7-13(12)8-6-10(2,3)9-11/h4-8H2,1-3H3
InChIKeyNAEOFLBHDHBSOD-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.48
Rot. Bonds6

About 4-butylsulfinyl-2,2-dimethylbutanenitrile

4-butylsulfinyl-2,2-dimethylbutanenitrile (PubChem CID 65263242) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 4-butylsulfinyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-butylsulfinyl-2,2-dimethylbutanenitrile
PubChem CID65263242
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name4-butylsulfinyl-2,2-dimethylbutanenitrile
SMILESCCCCS(=O)CCC(C)(C)C#N
InChIInChI=1S/C10H19NOS/c1-4-5-7-13(12)8-6-10(2,3)9-11/h4-8H2,1-3H3
InChIKeyNAEOFLBHDHBSOD-UHFFFAOYSA-N
XLogP2.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
CID 65263141
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
5-butylsulfinylpentanenitrile
CID 64691945
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
4-butylsulfinyl-2,2-dimethylbutan-1-amine
CID 81329579
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
sodium 3-cyano-3-methylbutane-1-sulfinate
CID 165453808
1-propylsulfinylbutane
CID 564183
6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714902

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfinyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-butylsulfinyl-2,2-dimethylbutanenitrile (CID 65263242) is 4-butylsulfinyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-butylsulfinyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-butylsulfinyl-2,2-dimethylbutanenitrile is CCCCS(=O)CCC(C)(C)C#N.
What is the InChIKey of 4-butylsulfinyl-2,2-dimethylbutanenitrile?
The InChIKey is NAEOFLBHDHBSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-4-5-7-13(12)8-6-10(2,3)9-11/h4-8H2,1-3H3.
What are the key properties of 4-butylsulfinyl-2,2-dimethylbutanenitrile?
4-butylsulfinyl-2,2-dimethylbutanenitrile has a molecular weight of 201.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65263242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).