[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol

C8H17NOS — CID 20622922

IUPAC[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
SMILESCOCCN1CCC(CS)C1
InChIInChI=1S/C8H17NOS/c1-10-5-4-9-3-2-8(6-9)7-11/h8,11H,2-7H2,1H3
InChIKeyCXKPGOJVIWRQDB-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.88
Rot. Bonds4

About [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol

[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol (PubChem CID 20622922) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
PubChem CID20622922
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
SMILESCOCCN1CCC(CS)C1
InChIInChI=1S/C8H17NOS/c1-10-5-4-9-3-2-8(6-9)7-11/h8,11H,2-7H2,1H3
InChIKeyCXKPGOJVIWRQDB-UHFFFAOYSA-N
XLogP0.88
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Pyrrolidin-1-ylethoxy)ethanethiol
CID 13808994
(3S)-1-(2-methoxyethyl)-3-methylpyrrolidine
CID 59468993
1-(2-Methoxyethyl)-3-methylpyrrolidine
CID 60206373
(3R)-1-(2-methoxyethyl)-3-methylpyrrolidine
CID 68267632
2-[Butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol
CID 123981682
1-(2-Pyrrolidin-1-ylethoxy)ethanethiol
CID 130403215
Ethane;[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 141927396
2-Methyl-4-morpholin-4-ylbutane-1-thiol
CID 142489129
ethane;(3S)-1-(2-methoxyethyl)-3-methylpyrrolidine
CID 145013449
1-[(1-Methylpyrrolidin-3-yl)methoxy]ethanethiol
CID 156869099
Ethane;1-(2-methoxyethyl)-3-methylpyrrolidine
CID 164877282
1-(1-Pyrrolidin-1-ylpropan-2-yloxy)ethanethiol
CID 170364162

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol?
The IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol (CID 20622922) is [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol.
What is the SMILES notation for [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol?
The canonical SMILES for [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol is COCCN1CCC(CS)C1.
What is the InChIKey of [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol?
The InChIKey is CXKPGOJVIWRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-10-5-4-9-3-2-8(6-9)7-11/h8,11H,2-7H2,1H3.
What are the key properties of [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol?
[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol has a molecular weight of 175.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol is sourced from PubChem (CID 20622922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).