[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol

C12H23NOS — CID 103541642

IUPAC[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol
SMILESCOC1CCN(CC2(CS)CCCC2)C1
InChIInChI=1S/C12H23NOS/c1-14-11-4-7-13(8-11)9-12(10-15)5-2-3-6-12/h11,15H,2-10H2,1H3
InChIKeyWLMPYNMOFUUADS-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.20
Rot. Bonds4

About [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol

[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol (PubChem CID 103541642) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol.

Molecular Properties

Compound Name[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol
PubChem CID103541642
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol
SMILESCOC1CCN(CC2(CS)CCCC2)C1
InChIInChI=1S/C12H23NOS/c1-14-11-4-7-13(8-11)9-12(10-15)5-2-3-6-12/h11,15H,2-10H2,1H3
InChIKeyWLMPYNMOFUUADS-UHFFFAOYSA-N
XLogP2.20
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.20
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

1-[[1-(Sulfanylmethyl)cyclopentyl]methyl]pyrrolidin-3-ol
CID 80007975
[1-[[2-Ethoxyethyl(ethyl)amino]methyl]cyclopentyl]methanethiol
CID 80008398
[1-[[Butan-2-yl(2-methoxyethyl)amino]methyl]cyclopentyl]methanethiol
CID 80015367
[1-[[Bis(2-methoxyethyl)amino]methyl]cyclopentyl]methanethiol
CID 80015752
[1-[[2-Methoxyethyl(pentan-3-yl)amino]methyl]cyclopentyl]methanethiol
CID 80016004
[1-[[3-(Methoxymethyl)pyrrolidin-1-yl]methyl]cyclopentyl]methanethiol
CID 80016295
[1-[[2-Methoxyethyl(methyl)amino]methyl]cyclopentyl]methanethiol
CID 80016969
[1-[(2,6-Dimethylmorpholin-4-yl)methyl]cyclopentyl]methanethiol
CID 80017794
[1-[(2-Methylmorpholin-4-yl)methyl]cyclopentyl]methanethiol
CID 80018018
[1-[[2-Methoxyethyl(2-methylpropyl)amino]methyl]cyclopentyl]methanethiol
CID 80019104
[1-[[Methyl(oxolan-2-ylmethyl)amino]methyl]cyclopentyl]methanethiol
CID 80019141
[1-[(2-Methyl-1,4-oxazepan-4-yl)methyl]cyclopentyl]methanethiol
CID 80019198

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol?
The IUPAC name of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol (CID 103541642) is [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol.
What is the SMILES notation for [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol?
The canonical SMILES for [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol is COC1CCN(CC2(CS)CCCC2)C1.
What is the InChIKey of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol?
The InChIKey is WLMPYNMOFUUADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-14-11-4-7-13(8-11)9-12(10-15)5-2-3-6-12/h11,15H,2-10H2,1H3.
What are the key properties of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol?
[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol has a molecular weight of 229.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol is sourced from PubChem (CID 103541642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).