4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium

C13H18NOS+ — CID 15581354

IUPAC4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium
SMILESCSC(c1ccc(C)cc1)=[N+]1CCOCC1
InChIInChI=1S/C13H18NOS/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14/h3-6H,7-10H2,1-2H3/q+1
InChIKeySXEXKPITKUSOJW-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.15
Rot. Bonds1

About 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium

4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium (PubChem CID 15581354) has the molecular formula C13H18NOS+ and a molecular weight of 236.36 g/mol. Its IUPAC name is 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium
PubChem CID15581354
Molecular FormulaC13H18NOS+
Molecular Weight236.36 g/mol
Exact Mass236.11
IUPAC Name4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium
SMILESCSC(c1ccc(C)cc1)=[N+]1CCOCC1
InChIInChI=1S/C13H18NOS/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14/h3-6H,7-10H2,1-2H3/q+1
InChIKeySXEXKPITKUSOJW-UHFFFAOYSA-N
XLogP2.15
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
CID 15581353
4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
CID 6001935
(4-methylphenyl)-morpholin-4-ylmethaneselone
CID 4294133
oxane;1,4-xylene
CID 66995829
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine
CID 12590232
N,N'-bis(4-methylphenyl)-1,2-dimorpholin-4-ylethane-1,2-diimine
CID 1020625
4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
CID 11046689
(4-methylphenyl)-trimethylsilylmethanone
CID 3464459
1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate
CID 159029353
(Z)-2-(4-methylphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
CID 87662755
N,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 89468282

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium?
The IUPAC name of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium (CID 15581354) is 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium.
What is the SMILES notation for 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium?
The canonical SMILES for 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium is CSC(c1ccc(C)cc1)=[N+]1CCOCC1.
What is the InChIKey of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium?
The InChIKey is SXEXKPITKUSOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NOS/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14/h3-6H,7-10H2,1-2H3/q+1.
What are the key properties of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium?
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium has a molecular weight of 236.36 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium is sourced from PubChem (CID 15581354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).