3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol

C10H21NOS — CID 103541626

IUPAC3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol
SMILESCOC1CCN(CC(C)(C)CS)C1
InChIInChI=1S/C10H21NOS/c1-10(2,8-13)7-11-5-4-9(6-11)12-3/h9,13H,4-8H2,1-3H3
InChIKeyPNTHFBJKWOMRMG-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.66
Rot. Bonds4

About 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol

3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol (PubChem CID 103541626) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol
PubChem CID103541626
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol
SMILESCOC1CCN(CC(C)(C)CS)C1
InChIInChI=1S/C10H21NOS/c1-10(2,8-13)7-11-5-4-9(6-11)12-3/h9,13H,4-8H2,1-3H3
InChIKeyPNTHFBJKWOMRMG-UHFFFAOYSA-N
XLogP1.66
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.66
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-(2-Methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 20622922
(3S)-1-(2,2-dimethylpropyl)-3-methoxypyrrolidine
CID 58877688
(3R)-1-(2,2-dimethylpropyl)-3-methoxypyrrolidine
CID 58877749
1-(2,2-Dimethylpropyl)-3-methoxypyrrolidine
CID 59504609
1-(2-Ethylsulfanylethyl)-3-methoxypyrrolidine
CID 59751858
1-(2-Pyrrolidin-1-ylethoxy)ethanethiol
CID 130403215
(3R)-1-[2-(disulfanyl)propan-2-yl]-3-methoxypyrrolidine
CID 134184046
S-(1-ethyl-4-methoxypyrrolidin-3-yl)thiohydroxylamine
CID 137403857
Ethane;[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 141927396
triethyl-[[(3R)-1-methylpyrrolidin-3-yl]oxymethyl]-lambda4-sulfane
CID 146188351
(3S)-1-(3-ethylsulfanylprop-2-ynyl)-3-methoxypyrrolidine
CID 146554294
2-[(3S)-3-methoxypyrrolidin-1-yl]propane-2-thiol
CID 146658729

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol (CID 103541626) is 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol is COC1CCN(CC(C)(C)CS)C1.
What is the InChIKey of 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol?
The InChIKey is PNTHFBJKWOMRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-10(2,8-13)7-11-5-4-9(6-11)12-3/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol?
3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol has a molecular weight of 203.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 103541626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).