2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline

C12H18N2O3S — CID 113305258

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-11-2-3-12(13)10(8-11)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3
InChIKeyFWUBOGQRPYLNKO-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.51
Rot. Bonds3

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline (PubChem CID 113305258) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
PubChem CID113305258
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-11-2-3-12(13)10(8-11)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3
InChIKeyFWUBOGQRPYLNKO-UHFFFAOYSA-N
XLogP0.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
CID 115414078
2-[(4,4-diethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 115414111
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
2-[(4-ethoxypiperidin-1-yl)methyl]-4-methoxyaniline
CID 115413849
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline
CID 115413949
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]aniline
CID 114490097
2-[(2-ethylmorpholin-4-yl)methyl]-4-methoxyaniline
CID 115413796
4-methoxy-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 115413955
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyaniline
CID 63258635
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
CID 170868855

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline (CID 113305258) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline is COc1ccc(N)c(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The InChIKey is FWUBOGQRPYLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-11-2-3-12(13)10(8-11)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline has a molecular weight of 270.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 113305258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).