3-butylsulfanyl-1-methylpyrrolidine

C9H19NS — CID 18723137

IUPAC3-butylsulfanyl-1-methylpyrrolidine
SMILESCCCCSC1CCN(C)C1
InChIInChI=1S/C9H19NS/c1-3-4-7-11-9-5-6-10(2)8-9/h9H,3-8H2,1-2H3
InChIKeyFOYDDDDRWOBVQK-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.22
Rot. Bonds4

About 3-butylsulfanyl-1-methylpyrrolidine

3-butylsulfanyl-1-methylpyrrolidine (PubChem CID 18723137) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-butylsulfanyl-1-methylpyrrolidine.

Molecular Properties

Compound Name3-butylsulfanyl-1-methylpyrrolidine
PubChem CID18723137
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-butylsulfanyl-1-methylpyrrolidine
SMILESCCCCSC1CCN(C)C1
InChIInChI=1S/C9H19NS/c1-3-4-7-11-9-5-6-10(2)8-9/h9H,3-8H2,1-2H3
InChIKeyFOYDDDDRWOBVQK-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.22
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-butylsulfanyl-1-methylpyrrolidine?
The IUPAC name of 3-butylsulfanyl-1-methylpyrrolidine (CID 18723137) is 3-butylsulfanyl-1-methylpyrrolidine.
What is the SMILES notation for 3-butylsulfanyl-1-methylpyrrolidine?
The canonical SMILES for 3-butylsulfanyl-1-methylpyrrolidine is CCCCSC1CCN(C)C1.
What is the InChIKey of 3-butylsulfanyl-1-methylpyrrolidine?
The InChIKey is FOYDDDDRWOBVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-3-4-7-11-9-5-6-10(2)8-9/h9H,3-8H2,1-2H3.
What are the key properties of 3-butylsulfanyl-1-methylpyrrolidine?
3-butylsulfanyl-1-methylpyrrolidine has a molecular weight of 173.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-methylpyrrolidine is sourced from PubChem (CID 18723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).