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

C13H19NO4S3 — CID 20897662

IUPAC(3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C13H19NO4S3/c15-20(16)9-11(14-6-2-1-3-7-14)12(10-20)21(17,18)13-5-4-8-19-13/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1
InChIKeyPUPQAWPIAVFQGX-RYUDHWBXSA-N
MW349.50 g/mol
LogP1.17
Rot. Bonds3

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

(3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 20897662) has the molecular formula C13H19NO4S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID20897662
Molecular FormulaC13H19NO4S3
Molecular Weight349.50 g/mol
Exact Mass349.05
IUPAC Name(3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C13H19NO4S3/c15-20(16)9-11(14-6-2-1-3-7-14)12(10-20)21(17,18)13-5-4-8-19-13/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1
InChIKeyPUPQAWPIAVFQGX-RYUDHWBXSA-N
XLogP1.17
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 20897662) is (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is PUPQAWPIAVFQGX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19NO4S3/c15-20(16)9-11(14-6-2-1-3-7-14)12(10-20)21(17,18)13-5-4-8-19-13/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1.
What are the key properties of (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 349.50 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-piperidin-1-yl-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).