4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine

C9H17NS — CID 146324192

IUPAC4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine
SMILESCSC/C=C/C1CC(C)CN1
InChIInChI=1S/C9H17NS/c1-8-6-9(10-7-8)4-3-5-11-2/h3-4,8-10H,5-7H2,1-2H3/b4-3+
InChIKeyIJFINEQEOJLZQI-ONEGZZNKSA-N
MW171.31 g/mol
LogP1.90
Rot. Bonds3

About 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine

4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine (PubChem CID 146324192) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine.

Molecular Properties

Compound Name4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine
PubChem CID146324192
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine
SMILESCSC/C=C/C1CC(C)CN1
InChIInChI=1S/C9H17NS/c1-8-6-9(10-7-8)4-3-5-11-2/h3-4,8-10H,5-7H2,1-2H3/b4-3+
InChIKeyIJFINEQEOJLZQI-ONEGZZNKSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine?
The IUPAC name of 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine (CID 146324192) is 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine.
What is the SMILES notation for 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine?
The canonical SMILES for 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine is CSC/C=C/C1CC(C)CN1.
What is the InChIKey of 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine?
The InChIKey is IJFINEQEOJLZQI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NS/c1-8-6-9(10-7-8)4-3-5-11-2/h3-4,8-10H,5-7H2,1-2H3/b4-3+.
What are the key properties of 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine?
4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine has a molecular weight of 171.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine is sourced from PubChem (CID 146324192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).