4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde

C13H18NO2S+ — CID 4739933

IUPAC4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1C[NH+]1CCSCC1
InChIInChI=1S/C13H17NO2S/c1-16-13-3-2-11(10-15)8-12(13)9-14-4-6-17-7-5-14/h2-3,8,10H,4-7,9H2,1H3/p+1
InChIKeyJYURGPQYEDOSEU-UHFFFAOYSA-O
MW252.36 g/mol
LogP0.64
Rot. Bonds4

About 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde

4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde (PubChem CID 4739933) has the molecular formula C13H18NO2S+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
PubChem CID4739933
Molecular FormulaC13H18NO2S+
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1C[NH+]1CCSCC1
InChIInChI=1S/C13H17NO2S/c1-16-13-3-2-11(10-15)8-12(13)9-14-4-6-17-7-5-14/h2-3,8,10H,4-7,9H2,1H3/p+1
InChIKeyJYURGPQYEDOSEU-UHFFFAOYSA-O
XLogP0.64
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 7948979
(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 2211760
4-ethoxy-3-(piperidin-1-ium-1-ylmethyl)benzaldehyde
CID 7446885
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
CID 6937356
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
4-methoxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzaldehyde
CID 106448329
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde?
The IUPAC name of 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde (CID 4739933) is 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde is COc1ccc(C=O)cc1C[NH+]1CCSCC1.
What is the InChIKey of 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde?
The InChIKey is JYURGPQYEDOSEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO2S/c1-16-13-3-2-11(10-15)8-12(13)9-14-4-6-17-7-5-14/h2-3,8,10H,4-7,9H2,1H3/p+1.
What are the key properties of 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde?
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde has a molecular weight of 252.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde is sourced from PubChem (CID 4739933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).