2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate

C9H18NO3S+ — CID 168757856

IUPAC2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC[NH+]1CCOCC1
InChIInChI=1S/C9H17NO3S/c11-9(1-8-14)13-7-4-10-2-5-12-6-3-10/h14H,1-8H2/p+1
InChIKeyVZKSRDIVQSHOEH-UHFFFAOYSA-O
MW220.31 g/mol
LogP-1.24
Rot. Bonds5

About 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate

2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate (PubChem CID 168757856) has the molecular formula C9H18NO3S+ and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
PubChem CID168757856
Molecular FormulaC9H18NO3S+
Molecular Weight220.31 g/mol
Exact Mass220.10
IUPAC Name2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC[NH+]1CCOCC1
InChIInChI=1S/C9H17NO3S/c11-9(1-8-14)13-7-4-10-2-5-12-6-3-10/h14H,1-8H2/p+1
InChIKeyVZKSRDIVQSHOEH-UHFFFAOYSA-O
XLogP-1.24
TPSA39.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate (CID 168757856) is 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate is O=C(CCS)OCC[NH+]1CCOCC1.
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate?
The InChIKey is VZKSRDIVQSHOEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO3S/c11-9(1-8-14)13-7-4-10-2-5-12-6-3-10/h14H,1-8H2/p+1.
What are the key properties of 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate?
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate has a molecular weight of 220.31 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate is sourced from PubChem (CID 168757856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).