4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile

C10H18N2O2S — CID 28704786

IUPAC4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile
SMILESCC1CCN(S(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C10H18N2O2S/c1-10-4-7-12(8-5-10)15(13,14)9-3-2-6-11/h10H,2-5,7-9H2,1H3
InChIKeyNQUFAVSDCZYURG-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.35
Rot. Bonds4

About 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile

4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile (PubChem CID 28704786) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile
PubChem CID28704786
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile
SMILESCC1CCN(S(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C10H18N2O2S/c1-10-4-7-12(8-5-10)15(13,14)9-3-2-6-11/h10H,2-5,7-9H2,1H3
InChIKeyNQUFAVSDCZYURG-UHFFFAOYSA-N
XLogP1.35
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile?
The IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile (CID 28704786) is 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile is CC1CCN(S(=O)(=O)CCCC#N)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile?
The InChIKey is NQUFAVSDCZYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-10-4-7-12(8-5-10)15(13,14)9-3-2-6-11/h10H,2-5,7-9H2,1H3.
What are the key properties of 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile?
4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile has a molecular weight of 230.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)sulfonylbutanenitrile is sourced from PubChem (CID 28704786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).