1-methyl-3-(sulfanyloxymethyl)pyrrolidine

C6H13NOS — CID 139554087

IUPAC1-methyl-3-(sulfanyloxymethyl)pyrrolidine
SMILESCN1CCC(COS)C1
InChIInChI=1S/C6H13NOS/c1-7-3-2-6(4-7)5-8-9/h6,9H,2-5H2,1H3
InChIKeyOYOINCHAAQQCQO-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.80
Rot. Bonds2

About 1-methyl-3-(sulfanyloxymethyl)pyrrolidine

1-methyl-3-(sulfanyloxymethyl)pyrrolidine (PubChem CID 139554087) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 1-methyl-3-(sulfanyloxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-methyl-3-(sulfanyloxymethyl)pyrrolidine
PubChem CID139554087
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name1-methyl-3-(sulfanyloxymethyl)pyrrolidine
SMILESCN1CCC(COS)C1
InChIInChI=1S/C6H13NOS/c1-7-3-2-6(4-7)5-8-9/h6,9H,2-5H2,1H3
InChIKeyOYOINCHAAQQCQO-UHFFFAOYSA-N
XLogP0.80
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(sulfanyloxymethyl)pyrrolidine?
The IUPAC name of 1-methyl-3-(sulfanyloxymethyl)pyrrolidine (CID 139554087) is 1-methyl-3-(sulfanyloxymethyl)pyrrolidine.
What is the SMILES notation for 1-methyl-3-(sulfanyloxymethyl)pyrrolidine?
The canonical SMILES for 1-methyl-3-(sulfanyloxymethyl)pyrrolidine is CN1CCC(COS)C1.
What is the InChIKey of 1-methyl-3-(sulfanyloxymethyl)pyrrolidine?
The InChIKey is OYOINCHAAQQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-7-3-2-6(4-7)5-8-9/h6,9H,2-5H2,1H3.
What are the key properties of 1-methyl-3-(sulfanyloxymethyl)pyrrolidine?
1-methyl-3-(sulfanyloxymethyl)pyrrolidine has a molecular weight of 147.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(sulfanyloxymethyl)pyrrolidine is sourced from PubChem (CID 139554087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).