(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide

C12H20N3O4S2+ — CID 9389087

IUPAC(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](c2nnc(SCC[NH+]3CCOCC3)o2)C1
InChIInChI=1S/C12H19N3O4S2/c16-21(17)8-1-10(9-21)11-13-14-12(19-11)20-7-4-15-2-5-18-6-3-15/h10H,1-9H2/p+1/t10-/m1/s1
InChIKeyJCEWUAPOZCLTGK-SNVBAGLBSA-O
MW334.44 g/mol
LogP-1.02
Rot. Bonds5

About (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide

(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide (PubChem CID 9389087) has the molecular formula C12H20N3O4S2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
PubChem CID9389087
Molecular FormulaC12H20N3O4S2+
Molecular Weight334.44 g/mol
Exact Mass334.09
IUPAC Name(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](c2nnc(SCC[NH+]3CCOCC3)o2)C1
InChIInChI=1S/C12H19N3O4S2/c16-21(17)8-1-10(9-21)11-13-14-12(19-11)20-7-4-15-2-5-18-6-3-15/h10H,1-9H2/p+1/t10-/m1/s1
InChIKeyJCEWUAPOZCLTGK-SNVBAGLBSA-O
XLogP-1.02
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide (CID 9389087) is (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](c2nnc(SCC[NH+]3CCOCC3)o2)C1.
What is the InChIKey of (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The InChIKey is JCEWUAPOZCLTGK-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H19N3O4S2/c16-21(17)8-1-10(9-21)11-13-14-12(19-11)20-7-4-15-2-5-18-6-3-15/h10H,1-9H2/p+1/t10-/m1/s1.
What are the key properties of (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide has a molecular weight of 334.44 g/mol, XLogP of -1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 9389087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).