2-(3-methylbutan-2-ylsulfinyl)acetonitrile

C7H13NOS — CID 107767045

IUPAC2-(3-methylbutan-2-ylsulfinyl)acetonitrile
SMILESCC(C)C(C)S(=O)CC#N
InChIInChI=1S/C7H13NOS/c1-6(2)7(3)10(9)5-4-8/h6-7H,5H2,1-3H3
InChIKeyXKNKBXZNVICZJY-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.30
Rot. Bonds3

About 2-(3-methylbutan-2-ylsulfinyl)acetonitrile

2-(3-methylbutan-2-ylsulfinyl)acetonitrile (PubChem CID 107767045) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfinyl)acetonitrile
PubChem CID107767045
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-(3-methylbutan-2-ylsulfinyl)acetonitrile
SMILESCC(C)C(C)S(=O)CC#N
InChIInChI=1S/C7H13NOS/c1-6(2)7(3)10(9)5-4-8/h6-7H,5H2,1-3H3
InChIKeyXKNKBXZNVICZJY-UHFFFAOYSA-N
XLogP1.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyanomethylsulfinyl)butanoic acid
CID 66115066
2-(cyanomethylsulfinyl)acetonitrile
CID 2737261
2-(3-methylbutan-2-ylsulfinyl)acetic acid
CID 107753213
N-(1-cyanopropan-2-yl)methanesulfinamide
CID 130892472
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
CID 107767608
3-(1-cyanoethylsulfinyl)propanamide
CID 131227711
4-(2-aminopropylsulfinyl)butanenitrile
CID 81189772
2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
CID 131212061
1-cyanoethanesulfinate
CID 57151458
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690248

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)acetonitrile?
The IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)acetonitrile (CID 107767045) is 2-(3-methylbutan-2-ylsulfinyl)acetonitrile.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfinyl)acetonitrile?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfinyl)acetonitrile is CC(C)C(C)S(=O)CC#N.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfinyl)acetonitrile?
The InChIKey is XKNKBXZNVICZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-6(2)7(3)10(9)5-4-8/h6-7H,5H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfinyl)acetonitrile?
2-(3-methylbutan-2-ylsulfinyl)acetonitrile has a molecular weight of 159.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfinyl)acetonitrile is sourced from PubChem (CID 107767045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).