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

C14H21NO4S3 — CID 20897664

IUPAC(3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESCC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H21NO4S3/c1-11-4-6-15(7-5-11)12-9-21(16,17)10-13(12)22(18,19)14-3-2-8-20-14/h2-3,8,11-13H,4-7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyXWEGQTWTTIQUBC-STQMWFEESA-N
MW363.53 g/mol
LogP1.42
Rot. Bonds3

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

(3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 20897664) has the molecular formula C14H21NO4S3 and a molecular weight of 363.53 g/mol. Its IUPAC name is (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID20897664
Molecular FormulaC14H21NO4S3
Molecular Weight363.53 g/mol
Exact Mass363.06
IUPAC Name(3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESCC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H21NO4S3/c1-11-4-6-15(7-5-11)12-9-21(16,17)10-13(12)22(18,19)14-3-2-8-20-14/h2-3,8,11-13H,4-7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyXWEGQTWTTIQUBC-STQMWFEESA-N
XLogP1.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 20897664) is (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is CC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is XWEGQTWTTIQUBC-STQMWFEESA-N. The full InChI is InChI=1S/C14H21NO4S3/c1-11-4-6-15(7-5-11)12-9-21(16,17)10-13(12)22(18,19)14-3-2-8-20-14/h2-3,8,11-13H,4-7,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 363.53 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).