4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride

C10H20ClNOS — CID 88796839

IUPAC4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride
SMILESCC[N+]1(CC2(C)CO2)CCSCC1.[Cl-]
InChIInChI=1S/C10H20NOS.ClH/c1-3-11(4-6-13-7-5-11)8-10(2)9-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyGIXRZSREXKVNTG-UHFFFAOYSA-M
MW237.80 g/mol
LogP-1.64
Rot. Bonds3

About 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride

4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride (PubChem CID 88796839) has the molecular formula C10H20ClNOS and a molecular weight of 237.80 g/mol. Its IUPAC name is 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride.

Molecular Properties

Compound Name4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride
PubChem CID88796839
Molecular FormulaC10H20ClNOS
Molecular Weight237.80 g/mol
Exact Mass237.10
IUPAC Name4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride
SMILESCC[N+]1(CC2(C)CO2)CCSCC1.[Cl-]
InChIInChI=1S/C10H20NOS.ClH/c1-3-11(4-6-13-7-5-11)8-10(2)9-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyGIXRZSREXKVNTG-UHFFFAOYSA-M
XLogP-1.64
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.80
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride?
The IUPAC name of 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride (CID 88796839) is 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride.
What is the SMILES notation for 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride?
The canonical SMILES for 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride is CC[N+]1(CC2(C)CO2)CCSCC1.[Cl-].
What is the InChIKey of 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride?
The InChIKey is GIXRZSREXKVNTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NOS.ClH/c1-3-11(4-6-13-7-5-11)8-10(2)9-12-10;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride?
4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride has a molecular weight of 237.80 g/mol, XLogP of -1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[(2-methyloxiran-2-yl)methyl]thiomorpholin-4-ium chloride is sourced from PubChem (CID 88796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).