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

C14H22NO2S+ — CID 6937356

IUPAC4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
SMILESCOc1ccc(C[NH+]2CCSCC2)c(OC)c1C
InChIInChI=1S/C14H21NO2S/c1-11-13(16-2)5-4-12(14(11)17-3)10-15-6-8-18-9-7-15/h4-5H,6-10H2,1-3H3/p+1
InChIKeyDSWMCAPJPSPBDR-UHFFFAOYSA-O
MW268.40 g/mol
LogP1.14
Rot. Bonds4

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

4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium (PubChem CID 6937356) has the molecular formula C14H22NO2S+ and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
PubChem CID6937356
Molecular FormulaC14H22NO2S+
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
SMILESCOc1ccc(C[NH+]2CCSCC2)c(OC)c1C
InChIInChI=1S/C14H21NO2S/c1-11-13(16-2)5-4-12(14(11)17-3)10-15-6-8-18-9-7-15/h4-5H,6-10H2,1-3H3/p+1
InChIKeyDSWMCAPJPSPBDR-UHFFFAOYSA-O
XLogP1.14
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholine
CID 754053
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7446469
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
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-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium (CID 6937356) is 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium is COc1ccc(C[NH+]2CCSCC2)c(OC)c1C.
What is the InChIKey of 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium?
The InChIKey is DSWMCAPJPSPBDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO2S/c1-11-13(16-2)5-4-12(14(11)17-3)10-15-6-8-18-9-7-15/h4-5H,6-10H2,1-3H3/p+1.
What are the key properties of 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium?
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium has a molecular weight of 268.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium is sourced from PubChem (CID 6937356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).