2-methyl-4-pyrrolidin-1-ylbut-3-enethial

C9H15NS — CID 87141886

IUPAC2-methyl-4-pyrrolidin-1-ylbut-3-enethial
SMILESCC(C=S)C=CN1CCCC1
InChIInChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7-9H,2-3,5-6H2,1H3
InChIKeyXTDUPFOGWLBOOM-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.23
Rot. Bonds3

About 2-methyl-4-pyrrolidin-1-ylbut-3-enethial

2-methyl-4-pyrrolidin-1-ylbut-3-enethial (PubChem CID 87141886) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-methyl-4-pyrrolidin-1-ylbut-3-enethial.

Molecular Properties

Compound Name2-methyl-4-pyrrolidin-1-ylbut-3-enethial
PubChem CID87141886
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-methyl-4-pyrrolidin-1-ylbut-3-enethial
SMILESCC(C=S)C=CN1CCCC1
InChIInChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7-9H,2-3,5-6H2,1H3
InChIKeyXTDUPFOGWLBOOM-UHFFFAOYSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pyrrolidin-1-ylbut-3-enethial?
The IUPAC name of 2-methyl-4-pyrrolidin-1-ylbut-3-enethial (CID 87141886) is 2-methyl-4-pyrrolidin-1-ylbut-3-enethial.
What is the SMILES notation for 2-methyl-4-pyrrolidin-1-ylbut-3-enethial?
The canonical SMILES for 2-methyl-4-pyrrolidin-1-ylbut-3-enethial is CC(C=S)C=CN1CCCC1.
What is the InChIKey of 2-methyl-4-pyrrolidin-1-ylbut-3-enethial?
The InChIKey is XTDUPFOGWLBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of 2-methyl-4-pyrrolidin-1-ylbut-3-enethial?
2-methyl-4-pyrrolidin-1-ylbut-3-enethial has a molecular weight of 169.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pyrrolidin-1-ylbut-3-enethial is sourced from PubChem (CID 87141886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).