2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile

C11H18N2OS — CID 94822466

IUPAC2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESCC[C@H]1CCCCN1C(=O)CSCC#N
InChIInChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyOAMONVOBQLFHBS-JTQLQIEISA-N
MW226.34 g/mol
LogP2.03
Rot. Bonds4

About 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (PubChem CID 94822466) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
PubChem CID94822466
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESCC[C@H]1CCCCN1C(=O)CSCC#N
InChIInChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyOAMONVOBQLFHBS-JTQLQIEISA-N
XLogP2.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.03
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 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (CID 94822466) is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is CC[C@H]1CCCCN1C(=O)CSCC#N.
What is the InChIKey of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The InChIKey is OAMONVOBQLFHBS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile has a molecular weight of 226.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is sourced from PubChem (CID 94822466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).