4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium

C14H22NO3S+ — CID 6939451

IUPAC4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
SMILESCOc1ccc(C[NH+]2CCSCC2)c(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-5-4-11(13(17-2)14(12)18-3)10-15-6-8-19-9-7-15/h4-5H,6-10H2,1-3H3/p+1
InChIKeyZVRNIKGVKOYWSM-UHFFFAOYSA-O
MW284.40 g/mol
LogP0.84
Rot. Bonds5

About 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium

4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium (PubChem CID 6939451) has the molecular formula C14H22NO3S+ and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
PubChem CID6939451
Molecular FormulaC14H22NO3S+
Molecular Weight284.40 g/mol
Exact Mass284.13
IUPAC Name4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
SMILESCOc1ccc(C[NH+]2CCSCC2)c(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-5-4-11(13(17-2)14(12)18-3)10-15-6-8-19-9-7-15/h4-5H,6-10H2,1-3H3/p+1
InChIKeyZVRNIKGVKOYWSM-UHFFFAOYSA-O
XLogP0.84
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
CID 6937356
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11905601
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium (CID 6939451) is 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium is COc1ccc(C[NH+]2CCSCC2)c(OC)c1OC.
What is the InChIKey of 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium?
The InChIKey is ZVRNIKGVKOYWSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO3S/c1-16-12-5-4-11(13(17-2)14(12)18-3)10-15-6-8-19-9-7-15/h4-5H,6-10H2,1-3H3/p+1.
What are the key properties of 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium?
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium has a molecular weight of 284.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium is sourced from PubChem (CID 6939451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).