(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol

C12H17NO3S2 — CID 88954947

IUPAC(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C12H17NO3S2/c1-2-16-10-3-5-12(6-4-10)18(14,15)13-8-7-11(17)9-13/h3-6,11,17H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyIBHSNCLULASBSJ-LLVKDONJSA-N
MW287.41 g/mol
LogP1.78
Rot. Bonds4

About (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol

(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol (PubChem CID 88954947) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
PubChem CID88954947
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C12H17NO3S2/c1-2-16-10-3-5-12(6-4-10)18(14,15)13-8-7-11(17)9-13/h3-6,11,17H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyIBHSNCLULASBSJ-LLVKDONJSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidine-3-thiol
CID 88954919
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 89169637
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
CID 141058059

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol (CID 88954947) is (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol is CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol?
The InChIKey is IBHSNCLULASBSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-16-10-3-5-12(6-4-10)18(14,15)13-8-7-11(17)9-13/h3-6,11,17H,2,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol?
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol has a molecular weight of 287.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 88954947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).