(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium

C16H25ClNO2S+ — CID 2182894

IUPAC(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@H]1C[NH+](CCOCCSc2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C16H24ClNO2S/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyOOVLVMWSMGXCRD-KBPBESRZSA-O
MW330.90 g/mol
LogP2.14
Rot. Bonds7

About (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium

(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2182894) has the molecular formula C16H25ClNO2S+ and a molecular weight of 330.90 g/mol. Its IUPAC name is (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2182894
Molecular FormulaC16H25ClNO2S+
Molecular Weight330.90 g/mol
Exact Mass330.13
IUPAC Name(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@H]1C[NH+](CCOCCSc2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C16H24ClNO2S/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyOOVLVMWSMGXCRD-KBPBESRZSA-O
XLogP2.14
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
CID 2183575
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine
CID 2182895
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2181771
4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine
CID 2935352
5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
CID 7380001
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (CID 2182894) is (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is C[C@H]1C[NH+](CCOCCSc2ccc(Cl)cc2)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is OOVLVMWSMGXCRD-KBPBESRZSA-O. The full InChI is InChI=1S/C16H24ClNO2S/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/p+1/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 330.90 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2182894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).