3-pyrrolidin-1-ylprop-2-enethial

C7H11NS — CID 175290910

IUPAC3-pyrrolidin-1-ylprop-2-enethial
SMILESS=CC=CN1CCCC1
InChIInChI=1S/C7H11NS/c9-7-3-6-8-4-1-2-5-8/h3,6-7H,1-2,4-5H2
InChIKeySUYAQPNXQADCDX-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.60
Rot. Bonds2

About 3-pyrrolidin-1-ylprop-2-enethial

3-pyrrolidin-1-ylprop-2-enethial (PubChem CID 175290910) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylprop-2-enethial.

Molecular Properties

Compound Name3-pyrrolidin-1-ylprop-2-enethial
PubChem CID175290910
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3-pyrrolidin-1-ylprop-2-enethial
SMILESS=CC=CN1CCCC1
InChIInChI=1S/C7H11NS/c9-7-3-6-8-4-1-2-5-8/h3,6-7H,1-2,4-5H2
InChIKeySUYAQPNXQADCDX-UHFFFAOYSA-N
XLogP1.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylprop-2-enethial?
The IUPAC name of 3-pyrrolidin-1-ylprop-2-enethial (CID 175290910) is 3-pyrrolidin-1-ylprop-2-enethial.
What is the SMILES notation for 3-pyrrolidin-1-ylprop-2-enethial?
The canonical SMILES for 3-pyrrolidin-1-ylprop-2-enethial is S=CC=CN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylprop-2-enethial?
The InChIKey is SUYAQPNXQADCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c9-7-3-6-8-4-1-2-5-8/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-pyrrolidin-1-ylprop-2-enethial?
3-pyrrolidin-1-ylprop-2-enethial has a molecular weight of 141.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylprop-2-enethial is sourced from PubChem (CID 175290910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).