S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate

C13H17NO4S2 — CID 140997187

IUPACS-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1
InChIInChI=1S/C13H17NO4S2/c1-10(15)19-12-7-8-14(9-12)20(16,17)13-5-3-11(18-2)4-6-13/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyIQRVUEZQRTUDDV-LBPRGKRZSA-N
MW315.42 g/mol
LogP1.74
Rot. Bonds4

About S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate

S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate (PubChem CID 140997187) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
PubChem CID140997187
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameS-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1
InChIInChI=1S/C13H17NO4S2/c1-10(15)19-12-7-8-14(9-12)20(16,17)13-5-3-11(18-2)4-6-13/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyIQRVUEZQRTUDDV-LBPRGKRZSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 89169637
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 114683611
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
3,4-dihydro-2H-quinolin-1-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 17497860
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate (CID 140997187) is S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate is COc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1.
What is the InChIKey of S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The InChIKey is IQRVUEZQRTUDDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-10(15)19-12-7-8-14(9-12)20(16,17)13-5-3-11(18-2)4-6-13/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate has a molecular weight of 315.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 140997187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).