1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol

C11H16N2O3S2 — CID 88954919

IUPAC1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol
SMILESCCOc1ccc(S(=O)(=O)N2CCC(S)C2)cn1
InChIInChI=1S/C11H16N2O3S2/c1-2-16-11-4-3-10(7-12-11)18(14,15)13-6-5-9(17)8-13/h3-4,7,9,17H,2,5-6,8H2,1H3
InChIKeyAXUUKUPHPUXYSV-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.17
Rot. Bonds4

About 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol

1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol (PubChem CID 88954919) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol
PubChem CID88954919
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol
SMILESCCOc1ccc(S(=O)(=O)N2CCC(S)C2)cn1
InChIInChI=1S/C11H16N2O3S2/c1-2-16-11-4-3-10(7-12-11)18(14,15)13-6-5-9(17)8-13/h3-4,7,9,17H,2,5-6,8H2,1H3
InChIKeyAXUUKUPHPUXYSV-UHFFFAOYSA-N
XLogP1.17
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
2-ethoxy-5-piperidin-1-ylsulfonylpyridine
CID 5268013
5-[1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]oxy-2-methylpyridine
CID 129004923
5-(2,3-dimethylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
CID 84599573
(2R)-4-[(6-ethoxy-3-pyridinyl)sulfonyl]-1-ethyl-2-(1H-imidazol-2-yl)piperazine
CID 129333564
2-ethoxy-5-[(2R)-2-methylpiperidin-1-yl]sulfonylpyridine
CID 97348801
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
3-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridazine
CID 90638929
[5-(3-methoxypyrrolidin-1-yl)sulfonyl-2-pyridinyl]hydrazine
CID 103535101
5-(3-ethoxypiperidin-1-yl)sulfonyl-N-ethylpyridin-2-amine
CID 62153528

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol?
The IUPAC name of 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol (CID 88954919) is 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol.
What is the SMILES notation for 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol?
The canonical SMILES for 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol is CCOc1ccc(S(=O)(=O)N2CCC(S)C2)cn1.
What is the InChIKey of 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol?
The InChIKey is AXUUKUPHPUXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-2-16-11-4-3-10(7-12-11)18(14,15)13-6-5-9(17)8-13/h3-4,7,9,17H,2,5-6,8H2,1H3.
What are the key properties of 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol?
1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol has a molecular weight of 288.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol is sourced from PubChem (CID 88954919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).