3-(propylsulfanylmethyl)pyrrolidine

C8H17NS — CID 54096700

IUPAC3-(propylsulfanylmethyl)pyrrolidine
SMILESCCCSCC1CCNC1
InChIInChI=1S/C8H17NS/c1-2-5-10-7-8-3-4-9-6-8/h8-9H,2-7H2,1H3
InChIKeyYOXOHGFHFBMOSP-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.74
Rot. Bonds4

About 3-(propylsulfanylmethyl)pyrrolidine

3-(propylsulfanylmethyl)pyrrolidine (PubChem CID 54096700) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)pyrrolidine
PubChem CID54096700
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-(propylsulfanylmethyl)pyrrolidine
SMILESCCCSCC1CCNC1
InChIInChI=1S/C8H17NS/c1-2-5-10-7-8-3-4-9-6-8/h8-9H,2-7H2,1H3
InChIKeyYOXOHGFHFBMOSP-UHFFFAOYSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-(propylsulfanylmethyl)pyrrolidine?
The IUPAC name of 3-(propylsulfanylmethyl)pyrrolidine (CID 54096700) is 3-(propylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 3-(propylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 3-(propylsulfanylmethyl)pyrrolidine is CCCSCC1CCNC1.
What is the InChIKey of 3-(propylsulfanylmethyl)pyrrolidine?
The InChIKey is YOXOHGFHFBMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-5-10-7-8-3-4-9-6-8/h8-9H,2-7H2,1H3.
What are the key properties of 3-(propylsulfanylmethyl)pyrrolidine?
3-(propylsulfanylmethyl)pyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 54096700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).