1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol

C8H17NOS — CID 156869099

IUPAC1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol
SMILESCC(S)OCC1CCN(C)C1
InChIInChI=1S/C8H17NOS/c1-7(11)10-6-8-3-4-9(2)5-8/h7-8,11H,3-6H2,1-2H3
InChIKeyDDXLKQVKPZSQOW-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.23
Rot. Bonds3

About 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol

1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol (PubChem CID 156869099) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol
PubChem CID156869099
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol
SMILESCC(S)OCC1CCN(C)C1
InChIInChI=1S/C8H17NOS/c1-7(11)10-6-8-3-4-9(2)5-8/h7-8,11H,3-6H2,1-2H3
InChIKeyDDXLKQVKPZSQOW-UHFFFAOYSA-N
XLogP1.23
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol?
The IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol (CID 156869099) is 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol.
What is the SMILES notation for 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol?
The canonical SMILES for 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol is CC(S)OCC1CCN(C)C1.
What is the InChIKey of 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol?
The InChIKey is DDXLKQVKPZSQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(11)10-6-8-3-4-9(2)5-8/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol?
1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol has a molecular weight of 175.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-3-yl)methoxy]ethanethiol is sourced from PubChem (CID 156869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).