(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine

C11H21NS — CID 118562801

IUPAC(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
SMILESC=C1C[C@H](CCC)N[C@H]1CCSC
InChIInChI=1S/C11H21NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h10-12H,2,4-8H2,1,3H3/t10-,11-/m0/s1
InChIKeyUSKKXWWXCMLKLK-QWRGUYRKSA-N
MW199.36 g/mol
LogP2.83
Rot. Bonds5

About (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine

(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine (PubChem CID 118562801) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine.

Molecular Properties

Compound Name(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
PubChem CID118562801
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
SMILESC=C1C[C@H](CCC)N[C@H]1CCSC
InChIInChI=1S/C11H21NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h10-12H,2,4-8H2,1,3H3/t10-,11-/m0/s1
InChIKeyUSKKXWWXCMLKLK-QWRGUYRKSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.83
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 (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine?
The IUPAC name of (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine (CID 118562801) is (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine.
What is the SMILES notation for (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine?
The canonical SMILES for (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine is C=C1C[C@H](CCC)N[C@H]1CCSC.
What is the InChIKey of (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine?
The InChIKey is USKKXWWXCMLKLK-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H21NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h10-12H,2,4-8H2,1,3H3/t10-,11-/m0/s1.
What are the key properties of (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine?
(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine has a molecular weight of 199.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine is sourced from PubChem (CID 118562801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).