1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate

C12H21NO4S3 — CID 142599479

IUPAC1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
SMILESO.O.O=S(=O)(c1cccs1)[C@H]1CSC[C@@H]1N1CCCC1
InChIInChI=1S/C12H17NO2S3.2H2O/c14-18(15,12-4-3-7-17-12)11-9-16-8-10(11)13-5-1-2-6-13;;/h3-4,7,10-11H,1-2,5-6,8-9H2;2*1H2/t10-,11-;;/m0../s1
InChIKeyXGBZMNQZISTPNZ-ULEGLUPFSA-N
MW339.50 g/mol
LogP0.45
Rot. Bonds3

About 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate

1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate (PubChem CID 142599479) has the molecular formula C12H21NO4S3 and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate.

Molecular Properties

Compound Name1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
PubChem CID142599479
Molecular FormulaC12H21NO4S3
Molecular Weight339.50 g/mol
Exact Mass339.06
IUPAC Name1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
SMILESO.O.O=S(=O)(c1cccs1)[C@H]1CSC[C@@H]1N1CCCC1
InChIInChI=1S/C12H17NO2S3.2H2O/c14-18(15,12-4-3-7-17-12)11-9-16-8-10(11)13-5-1-2-6-13;;/h3-4,7,10-11H,1-2,5-6,8-9H2;2*1H2/t10-,11-;;/m0../s1
InChIKeyXGBZMNQZISTPNZ-ULEGLUPFSA-N
XLogP0.45
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897704
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 21005923
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 125345847
1-thiophen-2-ylsulfonylpiperidine
CID 765823
2-thiophen-2-ylsulfonylpiperidine
CID 117036522
2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49246031
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442
2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate?
The IUPAC name of 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate (CID 142599479) is 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate.
What is the SMILES notation for 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate?
The canonical SMILES for 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate is O.O.O=S(=O)(c1cccs1)[C@H]1CSC[C@@H]1N1CCCC1.
What is the InChIKey of 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate?
The InChIKey is XGBZMNQZISTPNZ-ULEGLUPFSA-N. The full InChI is InChI=1S/C12H17NO2S3.2H2O/c14-18(15,12-4-3-7-17-12)11-9-16-8-10(11)13-5-1-2-6-13;;/h3-4,7,10-11H,1-2,5-6,8-9H2;2*1H2/t10-,11-;;/m0../s1.
What are the key properties of 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate?
1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate has a molecular weight of 339.50 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate is sourced from PubChem (CID 142599479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).