(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

C12H17NO4S3 — CID 20897661

IUPAC(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C12H17NO4S3/c14-19(15)8-10(13-5-1-2-6-13)11(9-19)20(16,17)12-4-3-7-18-12/h3-4,7,10-11H,1-2,5-6,8-9H2/t10-,11-/m0/s1
InChIKeyUVVSPVGRRNHXPW-QWRGUYRKSA-N
MW335.47 g/mol
LogP0.78
Rot. Bonds3

About (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 20897661) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID20897661
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C12H17NO4S3/c14-19(15)8-10(13-5-1-2-6-13)11(9-19)20(16,17)12-4-3-7-18-12/h3-4,7,10-11H,1-2,5-6,8-9H2/t10-,11-/m0/s1
InChIKeyUVVSPVGRRNHXPW-QWRGUYRKSA-N
XLogP0.78
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 20897661) is (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCCC2)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is UVVSPVGRRNHXPW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H17NO4S3/c14-19(15)8-10(13-5-1-2-6-13)11(9-19)20(16,17)12-4-3-7-18-12/h3-4,7,10-11H,1-2,5-6,8-9H2/t10-,11-/m0/s1.
What are the key properties of (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 335.47 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-pyrrolidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).