4-ethyl-2,2,4-trimethylthiomorpholin-4-ium

C9H20NS+ — CID 90904515

IUPAC4-ethyl-2,2,4-trimethylthiomorpholin-4-ium
SMILESCC[N+]1(C)CCSC(C)(C)C1
InChIInChI=1S/C9H20NS/c1-5-10(4)6-7-11-9(2,3)8-10/h5-8H2,1-4H3/q+1
InChIKeyXCWHMRVEVLSNLK-UHFFFAOYSA-N
MW174.33 g/mol
LogP1.98
Rot. Bonds1

About 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium

4-ethyl-2,2,4-trimethylthiomorpholin-4-ium (PubChem CID 90904515) has the molecular formula C9H20NS+ and a molecular weight of 174.33 g/mol. Its IUPAC name is 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium.

Molecular Properties

Compound Name4-ethyl-2,2,4-trimethylthiomorpholin-4-ium
PubChem CID90904515
Molecular FormulaC9H20NS+
Molecular Weight174.33 g/mol
Exact Mass174.13
IUPAC Name4-ethyl-2,2,4-trimethylthiomorpholin-4-ium
SMILESCC[N+]1(C)CCSC(C)(C)C1
InChIInChI=1S/C9H20NS/c1-5-10(4)6-7-11-9(2,3)8-10/h5-8H2,1-4H3/q+1
InChIKeyXCWHMRVEVLSNLK-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Hexylthiomorpholine
CID 11424017
4-(But-3-yn-1-yl)-2,6-dimethylthiomorpholine
CID 64119802
4-(But-3-yn-1-yl)-2,2-dimethylthiomorpholine
CID 99636982
2,2-Dimethyl-4-(prop-2-yn-1-yl)thiomorpholine
CID 115683618
3-(2,2-Dimethylthiomorpholin-4-yl)propanenitrile
CID 115683622
2,2-Dimethyl-4-(pent-4-yn-1-yl)thiomorpholine
CID 115873226
2,2-Dimethylthiomorpholine-4-carbonitrile
CID 116404789
2,2-Dimethyl-4-(3-methylbutyl)thiomorpholine
CID 130726719
(r,s)-3-Isopropylsulfanyl-1-methyl-piperidine
CID 15063103
4-Butylthiomorpholine
CID 12517933
3-Tert-butyl-1,3-thiazinane
CID 12634521
2,4-Dimethylthiomorpholine
CID 14953861

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium?
The IUPAC name of 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium (CID 90904515) is 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium.
What is the SMILES notation for 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium?
The canonical SMILES for 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium is CC[N+]1(C)CCSC(C)(C)C1.
What is the InChIKey of 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium?
The InChIKey is XCWHMRVEVLSNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NS/c1-5-10(4)6-7-11-9(2,3)8-10/h5-8H2,1-4H3/q+1.
What are the key properties of 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium?
4-ethyl-2,2,4-trimethylthiomorpholin-4-ium has a molecular weight of 174.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2,4-trimethylthiomorpholin-4-ium is sourced from PubChem (CID 90904515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).