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

C11H21NOS — CID 103541630

IUPAC[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCOC1CCN(CC2(CS)CCC2)C1
InChIInChI=1S/C11H21NOS/c1-13-10-3-6-12(7-10)8-11(9-14)4-2-5-11/h10,14H,2-9H2,1H3
InChIKeyLXGAKGYGKKVJBR-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.81
Rot. Bonds4

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

[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol (PubChem CID 103541630) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
PubChem CID103541630
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCOC1CCN(CC2(CS)CCC2)C1
InChIInChI=1S/C11H21NOS/c1-13-10-3-6-12(7-10)8-11(9-14)4-2-5-11/h10,14H,2-9H2,1H3
InChIKeyLXGAKGYGKKVJBR-UHFFFAOYSA-N
XLogP1.81
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.81
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)cyclobutyl]methyl]pyrrolidin-3-ol
CID 80007976
[1-[[2-Ethoxyethyl(ethyl)amino]methyl]cyclobutyl]methanethiol
CID 80008399
[1-[[Butan-2-yl(2-methoxyethyl)amino]methyl]cyclobutyl]methanethiol
CID 80015487
[1-[[Bis(2-methoxyethyl)amino]methyl]cyclobutyl]methanethiol
CID 80015875
[1-[[2-Methoxyethyl(pentan-3-yl)amino]methyl]cyclobutyl]methanethiol
CID 80016126
[1-[[3-(Methoxymethyl)pyrrolidin-1-yl]methyl]cyclobutyl]methanethiol
CID 80016414
[1-[[2-Methoxyethyl(methyl)amino]methyl]cyclobutyl]methanethiol
CID 80016970
[1-[(2,6-Dimethylmorpholin-4-yl)methyl]cyclobutyl]methanethiol
CID 80017904
[1-[(2-Methylmorpholin-4-yl)methyl]cyclobutyl]methanethiol
CID 80018019
[1-[[2-Methoxyethyl(2-methylpropyl)amino]methyl]cyclobutyl]methanethiol
CID 80019105
[1-[[Methyl(oxolan-2-ylmethyl)amino]methyl]cyclobutyl]methanethiol
CID 80019142
[1-[(2-Methyl-1,4-oxazepan-4-yl)methyl]cyclobutyl]methanethiol
CID 80019199

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol (CID 103541630) is [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol is COC1CCN(CC2(CS)CCC2)C1.
What is the InChIKey of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The InChIKey is LXGAKGYGKKVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-13-10-3-6-12(7-10)8-11(9-14)4-2-5-11/h10,14H,2-9H2,1H3.
What are the key properties of [1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
[1-[(3-methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol has a molecular weight of 215.36 g/mol, XLogP of 1.81, 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]cyclobutyl]methanethiol is sourced from PubChem (CID 103541630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).