2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile

C9H14N2O2S — CID 43428084

IUPAC2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCC(O)CC1
InChIInChI=1S/C9H14N2O2S/c10-3-6-14-7-9(13)11-4-1-8(12)2-5-11/h8,12H,1-2,4-7H2
InChIKeyLVBDDDNRIBEFQS-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.23
Rot. Bonds3

About 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile

2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile (PubChem CID 43428084) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile
PubChem CID43428084
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCC(O)CC1
InChIInChI=1S/C9H14N2O2S/c10-3-6-14-7-9(13)11-4-1-8(12)2-5-11/h8,12H,1-2,4-7H2
InChIKeyLVBDDDNRIBEFQS-UHFFFAOYSA-N
XLogP0.23
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile (CID 43428084) is 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile is N#CCSCC(=O)N1CCC(O)CC1.
What is the InChIKey of 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The InChIKey is LVBDDDNRIBEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-3-6-14-7-9(13)11-4-1-8(12)2-5-11/h8,12H,1-2,4-7H2.
What are the key properties of 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile has a molecular weight of 214.29 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile is sourced from PubChem (CID 43428084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).