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

C9H15NS — CID 123277832

IUPAC2-methyl-4-pyrrolidin-1-ylbut-2-enethial
SMILESCC(C=S)=CCN1CCCC1
InChIInChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,8H,2-3,5-7H2,1H3
InChIKeyVIMWCDQXJLJHHA-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.03
Rot. Bonds3

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

2-methyl-4-pyrrolidin-1-ylbut-2-enethial (PubChem CID 123277832) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-methyl-4-pyrrolidin-1-ylbut-2-enethial.

Molecular Properties

Compound Name2-methyl-4-pyrrolidin-1-ylbut-2-enethial
PubChem CID123277832
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-methyl-4-pyrrolidin-1-ylbut-2-enethial
SMILESCC(C=S)=CCN1CCCC1
InChIInChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,8H,2-3,5-7H2,1H3
InChIKeyVIMWCDQXJLJHHA-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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 2-methyl-4-pyrrolidin-1-ylbut-2-enethial?
The IUPAC name of 2-methyl-4-pyrrolidin-1-ylbut-2-enethial (CID 123277832) is 2-methyl-4-pyrrolidin-1-ylbut-2-enethial.
What is the SMILES notation for 2-methyl-4-pyrrolidin-1-ylbut-2-enethial?
The canonical SMILES for 2-methyl-4-pyrrolidin-1-ylbut-2-enethial is CC(C=S)=CCN1CCCC1.
What is the InChIKey of 2-methyl-4-pyrrolidin-1-ylbut-2-enethial?
The InChIKey is VIMWCDQXJLJHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 2-methyl-4-pyrrolidin-1-ylbut-2-enethial?
2-methyl-4-pyrrolidin-1-ylbut-2-enethial has a molecular weight of 169.29 g/mol, XLogP of 2.03, 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-2-enethial is sourced from PubChem (CID 123277832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).