3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline

C12H18N2O3S — CID 43581167

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O3S/c1-17-12-3-2-11(13)8-10(12)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3
InChIKeyJPDCXEICAQSSPN-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.51
Rot. Bonds3

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline (PubChem CID 43581167) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
PubChem CID43581167
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O3S/c1-17-12-3-2-11(13)8-10(12)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3
InChIKeyJPDCXEICAQSSPN-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

[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 113305258
3-(2-azaspiro[3.5]nonan-2-ylmethyl)-4-methoxyaniline
CID 79689222
1-[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 106835457
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
1-[(5-amino-2-methoxyphenyl)methyl]imidazolidin-2-one
CID 61014700
4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-methoxyaniline
CID 107208413
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 43584169

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline (CID 43581167) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline is COc1ccc(N)cc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
The InChIKey is JPDCXEICAQSSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-12-3-2-11(13)8-10(12)9-14-4-6-18(15,16)7-5-14/h2-3,8H,4-7,9,13H2,1H3.
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline?
3-[(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 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 43581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).