1-(propylsulfanylmethyl)pyrrolidine

C8H17NS — CID 67012567

IUPAC1-(propylsulfanylmethyl)pyrrolidine
SMILESCCCSCN1CCCC1
InChIInChI=1S/C8H17NS/c1-2-7-10-8-9-5-3-4-6-9/h2-8H2,1H3
InChIKeyWGQMINQPTFFWGQ-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.18
Rot. Bonds4

About 1-(propylsulfanylmethyl)pyrrolidine

1-(propylsulfanylmethyl)pyrrolidine (PubChem CID 67012567) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-(propylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-(propylsulfanylmethyl)pyrrolidine
PubChem CID67012567
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-(propylsulfanylmethyl)pyrrolidine
SMILESCCCSCN1CCCC1
InChIInChI=1S/C8H17NS/c1-2-7-10-8-9-5-3-4-6-9/h2-8H2,1H3
InChIKeyWGQMINQPTFFWGQ-UHFFFAOYSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.18
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 1-(propylsulfanylmethyl)pyrrolidine?
The IUPAC name of 1-(propylsulfanylmethyl)pyrrolidine (CID 67012567) is 1-(propylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 1-(propylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 1-(propylsulfanylmethyl)pyrrolidine is CCCSCN1CCCC1.
What is the InChIKey of 1-(propylsulfanylmethyl)pyrrolidine?
The InChIKey is WGQMINQPTFFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-7-10-8-9-5-3-4-6-9/h2-8H2,1H3.
What are the key properties of 1-(propylsulfanylmethyl)pyrrolidine?
1-(propylsulfanylmethyl)pyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 67012567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).