4-(2-phenylsulfanylethyl)morpholin-4-ium

C12H18NOS+ — CID 3715242

IUPAC4-(2-phenylsulfanylethyl)morpholin-4-ium
SMILESc1ccc(SCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2/p+1
InChIKeyQDTNFZGZGSMNCU-UHFFFAOYSA-O
MW224.35 g/mol
LogP0.69
Rot. Bonds4

About 4-(2-phenylsulfanylethyl)morpholin-4-ium

4-(2-phenylsulfanylethyl)morpholin-4-ium (PubChem CID 3715242) has the molecular formula C12H18NOS+ and a molecular weight of 224.35 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethyl)morpholin-4-ium.

Molecular Properties

Compound Name4-(2-phenylsulfanylethyl)morpholin-4-ium
PubChem CID3715242
Molecular FormulaC12H18NOS+
Molecular Weight224.35 g/mol
Exact Mass224.11
IUPAC Name4-(2-phenylsulfanylethyl)morpholin-4-ium
SMILESc1ccc(SCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2/p+1
InChIKeyQDTNFZGZGSMNCU-UHFFFAOYSA-O
XLogP0.69
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethyl)morpholin-4-ium?
The IUPAC name of 4-(2-phenylsulfanylethyl)morpholin-4-ium (CID 3715242) is 4-(2-phenylsulfanylethyl)morpholin-4-ium.
What is the SMILES notation for 4-(2-phenylsulfanylethyl)morpholin-4-ium?
The canonical SMILES for 4-(2-phenylsulfanylethyl)morpholin-4-ium is c1ccc(SCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-(2-phenylsulfanylethyl)morpholin-4-ium?
The InChIKey is QDTNFZGZGSMNCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2/p+1.
What are the key properties of 4-(2-phenylsulfanylethyl)morpholin-4-ium?
4-(2-phenylsulfanylethyl)morpholin-4-ium has a molecular weight of 224.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethyl)morpholin-4-ium is sourced from PubChem (CID 3715242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).