2-(hydroxymethyl)-4-propylsulfonylbutanenitrile

C8H15NO3S — CID 106730756

IUPAC2-(hydroxymethyl)-4-propylsulfonylbutanenitrile
SMILESCCCS(=O)(=O)CCC(C#N)CO
InChIInChI=1S/C8H15NO3S/c1-2-4-13(11,12)5-3-8(6-9)7-10/h8,10H,2-5,7H2,1H3
InChIKeyWIXZDHMHKAQDOR-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.33
Rot. Bonds6

About 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile

2-(hydroxymethyl)-4-propylsulfonylbutanenitrile (PubChem CID 106730756) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-propylsulfonylbutanenitrile
PubChem CID106730756
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(hydroxymethyl)-4-propylsulfonylbutanenitrile
SMILESCCCS(=O)(=O)CCC(C#N)CO
InChIInChI=1S/C8H15NO3S/c1-2-4-13(11,12)5-3-8(6-9)7-10/h8,10H,2-5,7H2,1H3
InChIKeyWIXZDHMHKAQDOR-UHFFFAOYSA-N
XLogP0.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile?
The IUPAC name of 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile (CID 106730756) is 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile is CCCS(=O)(=O)CCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile?
The InChIKey is WIXZDHMHKAQDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-4-13(11,12)5-3-8(6-9)7-10/h8,10H,2-5,7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile?
2-(hydroxymethyl)-4-propylsulfonylbutanenitrile has a molecular weight of 205.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-propylsulfonylbutanenitrile is sourced from PubChem (CID 106730756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).