[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol

C12H23NO2S — CID 103541627

IUPAC[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol
SMILESCOC1CCN(CC2(CS)CCOCC2)C1
InChIInChI=1S/C12H23NO2S/c1-14-11-2-5-13(8-11)9-12(10-16)3-6-15-7-4-12/h11,16H,2-10H2,1H3
InChIKeySEXPYSHDWOGVHR-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.43
Rot. Bonds4

About [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol

[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol (PubChem CID 103541627) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol.

Molecular Properties

Compound Name[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol
PubChem CID103541627
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol
SMILESCOC1CCN(CC2(CS)CCOCC2)C1
InChIInChI=1S/C12H23NO2S/c1-14-11-2-5-13(8-11)9-12(10-16)3-6-15-7-4-12/h11,16H,2-10H2,1H3
InChIKeySEXPYSHDWOGVHR-UHFFFAOYSA-N
XLogP1.43
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol with MolForge

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Related Compounds

1-[[4-(Sulfanylmethyl)oxan-4-yl]methyl]pyrrolidin-3-ol
CID 80007264
[4-[[2-Ethoxyethyl(ethyl)amino]methyl]oxan-4-yl]methanethiol
CID 80007985
1-[Methyl-[[4-(sulfanylmethyl)oxan-4-yl]methyl]amino]propan-2-ol
CID 80008096
[4-[[2-Methoxyethyl(methyl)amino]methyl]oxan-4-yl]methanethiol
CID 80015391
[4-[(3-Propoxypiperidin-1-yl)methyl]oxan-4-yl]methanethiol
CID 80015419
[4-[(3-Ethoxypiperidin-1-yl)methyl]oxan-4-yl]methanethiol
CID 80015545
[4-[[Butan-2-yl(2-methoxyethyl)amino]methyl]oxan-4-yl]methanethiol
CID 80015858
[4-[[Bis(2-methoxyethyl)amino]methyl]oxan-4-yl]methanethiol
CID 80016239
[4-[[2-Methoxyethyl(1-methoxypropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
CID 80016486
[4-[[2-Methoxyethyl(pentan-3-yl)amino]methyl]oxan-4-yl]methanethiol
CID 80016492
[4-[(5-Ethyl-2-methylmorpholin-4-yl)methyl]oxan-4-yl]methanethiol
CID 80016726
[4-[[3-(Methoxymethyl)pyrrolidin-1-yl]methyl]oxan-4-yl]methanethiol
CID 80016778

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol?
The IUPAC name of [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol (CID 103541627) is [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol.
What is the SMILES notation for [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol?
The canonical SMILES for [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol is COC1CCN(CC2(CS)CCOCC2)C1.
What is the InChIKey of [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol?
The InChIKey is SEXPYSHDWOGVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-14-11-2-5-13(8-11)9-12(10-16)3-6-15-7-4-12/h11,16H,2-10H2,1H3.
What are the key properties of [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol?
[4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol has a molecular weight of 245.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol is sourced from PubChem (CID 103541627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).