2-(hydroxymethyl)-4-methylsulfonylbutanenitrile

C6H11NO3S — CID 63215467

IUPAC2-(hydroxymethyl)-4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)CCC(C#N)CO
InChIInChI=1S/C6H11NO3S/c1-11(9,10)3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3
InChIKeyIOKXPSVVZISJMW-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.45
Rot. Bonds4

About 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile

2-(hydroxymethyl)-4-methylsulfonylbutanenitrile (PubChem CID 63215467) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methylsulfonylbutanenitrile
PubChem CID63215467
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-(hydroxymethyl)-4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)CCC(C#N)CO
InChIInChI=1S/C6H11NO3S/c1-11(9,10)3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3
InChIKeyIOKXPSVVZISJMW-UHFFFAOYSA-N
XLogP-0.45
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,2R)-1-(hydroxymethyl)-2-methanesulfonylcyclopropane-1-carbonitrile
CID 99998308
(1R,2R)-1-(Hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99998311
cis-(1R,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99998312
1-(Hydroxymethyl)-2-methanesulfonylcyclopropane-1-carbonitrile
CID 102568903
3-Hydroxy-4-methanesulfonylbutanenitrile
CID 84107951
(3S)-3-hydroxy-4-methylsulfonylbutanenitrile
CID 139779943
2-(Hydroxymethyl)-4-methylsulfanylbutanenitrile
CID 14669434
2-(Hydroxymethyl)-5-methylsulfonylpentanenitrile
CID 63215224
5-Ethylsulfonyl-2-(hydroxymethyl)pentanenitrile
CID 65097029
3-Hydroxy-1-methylsulfonylcyclobutane-1-carbonitrile
CID 65989278
4-(3-Hydroxypropylsulfonyl)butanenitrile
CID 82183216
2-(Hydroxymethyl)-1-methylsulfonylcyclopropane-1-carbonitrile
CID 82983486

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile?
The IUPAC name of 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile (CID 63215467) is 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile is CS(=O)(=O)CCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile?
The InChIKey is IOKXPSVVZISJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-11(9,10)3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile?
2-(hydroxymethyl)-4-methylsulfonylbutanenitrile has a molecular weight of 177.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methylsulfonylbutanenitrile is sourced from PubChem (CID 63215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).