2-(hydroxymethyl)-5-methylsulfonylpentanenitrile

C7H13NO3S — CID 63215224

IUPAC2-(hydroxymethyl)-5-methylsulfonylpentanenitrile
SMILESCS(=O)(=O)CCCC(C#N)CO
InChIInChI=1S/C7H13NO3S/c1-12(10,11)4-2-3-7(5-8)6-9/h7,9H,2-4,6H2,1H3
InChIKeyBOJMWYGASCTSLL-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.06
Rot. Bonds5

About 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile

2-(hydroxymethyl)-5-methylsulfonylpentanenitrile (PubChem CID 63215224) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methylsulfonylpentanenitrile
PubChem CID63215224
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-(hydroxymethyl)-5-methylsulfonylpentanenitrile
SMILESCS(=O)(=O)CCCC(C#N)CO
InChIInChI=1S/C7H13NO3S/c1-12(10,11)4-2-3-7(5-8)6-9/h7,9H,2-4,6H2,1H3
InChIKeyBOJMWYGASCTSLL-UHFFFAOYSA-N
XLogP-0.06
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile?
The IUPAC name of 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile (CID 63215224) is 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile is CS(=O)(=O)CCCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile?
The InChIKey is BOJMWYGASCTSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-12(10,11)4-2-3-7(5-8)6-9/h7,9H,2-4,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile?
2-(hydroxymethyl)-5-methylsulfonylpentanenitrile has a molecular weight of 191.25 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methylsulfonylpentanenitrile is sourced from PubChem (CID 63215224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).