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

C13H18INOS — CID 15581353

IUPAC4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
SMILESCSC(c1ccc(C)cc1)=[N+]1CCOCC1.[I-]
InChIInChI=1S/C13H18NOS.HI/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14;/h3-6H,7-10H2,1-2H3;1H/q+1;/p-1
InChIKeyCKIQTFVBRPNHKD-UHFFFAOYSA-M
MW363.26 g/mol
LogP-0.85
Rot. Bonds1

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

4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide (PubChem CID 15581353) has the molecular formula C13H18INOS and a molecular weight of 363.26 g/mol. Its IUPAC name is 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide.

Molecular Properties

Compound Name4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
PubChem CID15581353
Molecular FormulaC13H18INOS
Molecular Weight363.26 g/mol
Exact Mass363.02
IUPAC Name4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
SMILESCSC(c1ccc(C)cc1)=[N+]1CCOCC1.[I-]
InChIInChI=1S/C13H18NOS.HI/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14;/h3-6H,7-10H2,1-2H3;1H/q+1;/p-1
InChIKeyCKIQTFVBRPNHKD-UHFFFAOYSA-M
XLogP-0.85
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Methylsulfanyl)(phenyl)methylidene]morpholin-4-ium iodide
CID 12322618
trifluoromethyl (1Z)-4-methyl-N-morpholin-4-ylbenzenecarboximidothioate
CID 178251768
4-(((Phenylmethyl)thio)methyl)morpholine
CID 10421163
4-(6-Phenylthiopyran-2-ylidene)morpholin-4-ium perchlorate
CID 85790507
4-[6-(4-Methylphenyl)thiopyran-2-ylidene]morpholin-4-ium perchlorate
CID 85790511
methyl 2-phenyl-N-[2-(vinyloxy)ethyl]buta-2,3-dieneimidothioate
CID 129766597
4-(5-Methylidene-4-phenyl-1,3-thiazol-2-ylidene)morpholin-4-ium
CID 59035342
2-(4-Methylbenzylthio)-2-(4-morpholinylthio)imino acetonitrile
CID 86631759
4-[2-[(4-Methylphenyl)methylsulfanyl]ethyl]morpholine
CID 134064580
Ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate
CID 143438246
[(Z)-but-2-enyl]cyclobutane;ethane;[(1E,3E)-1-phenylhepta-1,3,6-trienyl] (Z,2E)-2-ethylidene-N,5-dimethyl-6-morpholin-4-ylhex-3-enimidothioate
CID 144269513
Formaldehyde;4-(3-methylsulfanylpropyl)morpholine;1,4-xylene
CID 144365163

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide?
The IUPAC name of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide (CID 15581353) is 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide.
What is the SMILES notation for 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide?
The canonical SMILES for 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide is CSC(c1ccc(C)cc1)=[N+]1CCOCC1.[I-].
What is the InChIKey of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide?
The InChIKey is CKIQTFVBRPNHKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NOS.HI/c1-11-3-5-12(6-4-11)13(16-2)14-7-9-15-10-8-14;/h3-6H,7-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide?
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide has a molecular weight of 363.26 g/mol, XLogP of -0.85, 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 iodide is sourced from PubChem (CID 15581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).