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

C9H14N2O2S — CID 62372368

IUPAC2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C9H14N2O2S/c10-2-4-14-7-9(13)11-3-1-8(5-11)6-12/h8,12H,1,3-7H2
InChIKeyMIVGCKHGZVWGAW-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.08
Rot. Bonds4

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

2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (PubChem CID 62372368) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
PubChem CID62372368
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C9H14N2O2S/c10-2-4-14-7-9(13)11-3-1-8(5-11)6-12/h8,12H,1,3-7H2
InChIKeyMIVGCKHGZVWGAW-UHFFFAOYSA-N
XLogP0.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile (CID 62372368) is 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is N#CCSCC(=O)N1CCC(CO)C1.
What is the InChIKey of 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
The InChIKey is MIVGCKHGZVWGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-2-4-14-7-9(13)11-3-1-8(5-11)6-12/h8,12H,1,3-7H2.
What are the key properties of 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile?
2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile has a molecular weight of 214.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile is sourced from PubChem (CID 62372368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).