1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine

C9H15NS — CID 166650172

IUPAC1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine
SMILESCSC#CC(C)N1CCCC1
InChIInChI=1S/C9H15NS/c1-9(5-8-11-2)10-6-3-4-7-10/h9H,3-4,6-7H2,1-2H3
InChIKeyQEZSXDOWFPUDIB-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.79
Rot. Bonds1

About 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine

1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine (PubChem CID 166650172) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine
PubChem CID166650172
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine
SMILESCSC#CC(C)N1CCCC1
InChIInChI=1S/C9H15NS/c1-9(5-8-11-2)10-6-3-4-7-10/h9H,3-4,6-7H2,1-2H3
InChIKeyQEZSXDOWFPUDIB-UHFFFAOYSA-N
XLogP1.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine?
The IUPAC name of 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine (CID 166650172) is 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine.
What is the SMILES notation for 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine?
The canonical SMILES for 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine is CSC#CC(C)N1CCCC1.
What is the InChIKey of 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine?
The InChIKey is QEZSXDOWFPUDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(5-8-11-2)10-6-3-4-7-10/h9H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine?
1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine has a molecular weight of 169.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine is sourced from PubChem (CID 166650172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).