2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile

C10H16N2O2S — CID 112627210

IUPAC2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESCC(O)C1CCN(C(=O)CSCC#N)C1
InChIInChI=1S/C10H16N2O2S/c1-8(13)9-2-4-12(6-9)10(14)7-15-5-3-11/h8-9,13H,2,4-7H2,1H3
InChIKeyZDXSTYLKVANLSZ-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.47
Rot. Bonds4

About 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile

2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (PubChem CID 112627210) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
PubChem CID112627210
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESCC(O)C1CCN(C(=O)CSCC#N)C1
InChIInChI=1S/C10H16N2O2S/c1-8(13)9-2-4-12(6-9)10(14)7-15-5-3-11/h8-9,13H,2,4-7H2,1H3
InChIKeyZDXSTYLKVANLSZ-UHFFFAOYSA-N
XLogP0.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.47
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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Related Compounds

3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
CID 129494785
2-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylacetonitrile
CID 43428084
2-(tert-butylamino)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625258
5-hydroxy-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 112629395
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
2-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 62356592
N-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 112627417
2-(1-aminocyclopentyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625298
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989624
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 112627208
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
2-(1-adamantyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (CID 112627210) is 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is CC(O)C1CCN(C(=O)CSCC#N)C1.
What is the InChIKey of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The InChIKey is ZDXSTYLKVANLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-8(13)9-2-4-12(6-9)10(14)7-15-5-3-11/h8-9,13H,2,4-7H2,1H3.
What are the key properties of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile has a molecular weight of 228.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is sourced from PubChem (CID 112627210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).