2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol

C12H25NOS — CID 103541636

IUPAC2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol
SMILESCOC1CCN(CC(CS)C(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-12(2,3)10(9-15)7-13-6-5-11(8-13)14-4/h10-11,15H,5-9H2,1-4H3
InChIKeyAAVBXQJQJHKOOD-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.30
Rot. Bonds4

About 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol

2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol (PubChem CID 103541636) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol.

Molecular Properties

Compound Name2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol
PubChem CID103541636
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol
SMILESCOC1CCN(CC(CS)C(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-12(2,3)10(9-15)7-13-6-5-11(8-13)14-4/h10-11,15H,5-9H2,1-4H3
InChIKeyAAVBXQJQJHKOOD-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.30
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
Ethane;[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 141927396
(3S)-3-methoxy-1-[(2S)-2,3,3-trimethylbutyl]pyrrolidine
CID 156223461
(3R)-3-methoxy-1-[(2S)-2,3,3-trimethylbutyl]pyrrolidine
CID 156223464
3-Methoxy-1-(2,2,3,3-tetramethylbutyl)pyrrolidine
CID 160011695
[3-(3-Methylbutoxy)pyrrolidin-1-yl]methanethiol
CID 171799973
1-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-ol
CID 80007836
2-[[2-Ethoxyethyl(ethyl)amino]methyl]-3,3-dimethylbutane-1-thiol
CID 80008257
2-[[Bis(2-methoxyethyl)amino]methyl]-3,3-dimethylbutane-1-thiol
CID 80015627
2-[2-(3,4-Dimethylpyrrolidin-1-yl)ethoxy]ethanethiol
CID 80015698
2-[[3-(Methoxymethyl)pyrrolidin-1-yl]methyl]-3,3-dimethylbutane-1-thiol
CID 80016172
2-[[2-Methoxyethyl(methyl)amino]methyl]-3,3-dimethylbutane-1-thiol
CID 80016848

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol?
The IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol (CID 103541636) is 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol.
What is the SMILES notation for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol?
The canonical SMILES for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol is COC1CCN(CC(CS)C(C)(C)C)C1.
What is the InChIKey of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol?
The InChIKey is AAVBXQJQJHKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-12(2,3)10(9-15)7-13-6-5-11(8-13)14-4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol?
2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol has a molecular weight of 231.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol is sourced from PubChem (CID 103541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).