3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine

C12H25NS — CID 126566242

IUPAC3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine
SMILESCCCC1CN(CCCSC)CC1C
InChIInChI=1S/C12H25NS/c1-4-6-12-10-13(9-11(12)2)7-5-8-14-3/h11-12H,4-10H2,1-3H3
InChIKeySTXLWBUHNWLKGB-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.11
Rot. Bonds6

About 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine

3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine (PubChem CID 126566242) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine
PubChem CID126566242
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine
SMILESCCCC1CN(CCCSC)CC1C
InChIInChI=1S/C12H25NS/c1-4-6-12-10-13(9-11(12)2)7-5-8-14-3/h11-12H,4-10H2,1-3H3
InChIKeySTXLWBUHNWLKGB-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine?
The IUPAC name of 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine (CID 126566242) is 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine?
The canonical SMILES for 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine is CCCC1CN(CCCSC)CC1C.
What is the InChIKey of 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine?
The InChIKey is STXLWBUHNWLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-4-6-12-10-13(9-11(12)2)7-5-8-14-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine?
3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine has a molecular weight of 215.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfanylpropyl)-4-propylpyrrolidine is sourced from PubChem (CID 126566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).