4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium

C12H18NO2S2+ — CID 6933361

IUPAC4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium
SMILESO=S(=O)(CC[NH+]1CCSCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2/p+1
InChIKeyRVXRUGXJSNEJRC-UHFFFAOYSA-O
MW272.41 g/mol
LogP0.09
Rot. Bonds4

About 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium

4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium (PubChem CID 6933361) has the molecular formula C12H18NO2S2+ and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium
PubChem CID6933361
Molecular FormulaC12H18NO2S2+
Molecular Weight272.41 g/mol
Exact Mass272.08
IUPAC Name4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium
SMILESO=S(=O)(CC[NH+]1CCSCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2/p+1
InChIKeyRVXRUGXJSNEJRC-UHFFFAOYSA-O
XLogP0.09
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium (CID 6933361) is 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium is O=S(=O)(CC[NH+]1CCSCC1)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium?
The InChIKey is RVXRUGXJSNEJRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2/p+1.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium?
4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium has a molecular weight of 272.41 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]thiomorpholin-4-ium is sourced from PubChem (CID 6933361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).