2-ethylthiomorpholin-4-ium chloride

C6H14ClNS — CID 110192122

IUPAC2-ethylthiomorpholin-4-ium chloride
SMILESCCC1C[NH2+]CCS1.[Cl-]
InChIInChI=1S/C6H13NS.ClH/c1-2-6-5-7-3-4-8-6;/h6-7H,2-5H2,1H3;1H
InChIKeyVBZATFFFXMWNTF-UHFFFAOYSA-N
MW167.70 g/mol
LogP-2.92
Rot. Bonds1

About 2-ethylthiomorpholin-4-ium chloride

2-ethylthiomorpholin-4-ium chloride (PubChem CID 110192122) has the molecular formula C6H14ClNS and a molecular weight of 167.70 g/mol. Its IUPAC name is 2-ethylthiomorpholin-4-ium chloride.

Molecular Properties

Compound Name2-ethylthiomorpholin-4-ium chloride
PubChem CID110192122
Molecular FormulaC6H14ClNS
Molecular Weight167.70 g/mol
Exact Mass167.05
IUPAC Name2-ethylthiomorpholin-4-ium chloride
SMILESCCC1C[NH2+]CCS1.[Cl-]
InChIInChI=1S/C6H13NS.ClH/c1-2-6-5-7-3-4-8-6;/h6-7H,2-5H2,1H3;1H
InChIKeyVBZATFFFXMWNTF-UHFFFAOYSA-N
XLogP-2.92
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.70
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylthiomorpholin-4-ium chloride?
The IUPAC name of 2-ethylthiomorpholin-4-ium chloride (CID 110192122) is 2-ethylthiomorpholin-4-ium chloride.
What is the SMILES notation for 2-ethylthiomorpholin-4-ium chloride?
The canonical SMILES for 2-ethylthiomorpholin-4-ium chloride is CCC1C[NH2+]CCS1.[Cl-].
What is the InChIKey of 2-ethylthiomorpholin-4-ium chloride?
The InChIKey is VBZATFFFXMWNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.ClH/c1-2-6-5-7-3-4-8-6;/h6-7H,2-5H2,1H3;1H.
What are the key properties of 2-ethylthiomorpholin-4-ium chloride?
2-ethylthiomorpholin-4-ium chloride has a molecular weight of 167.70 g/mol, XLogP of -2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylthiomorpholin-4-ium chloride is sourced from PubChem (CID 110192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).