4-[(1,1-dioxothiazinan-2-yl)methyl]aniline

C11H16N2O2S — CID 83824828

IUPAC4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
SMILESNc1ccc(CN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-16(13,14)15/h3-6H,1-2,7-9,12H2
InChIKeyOELPUKVPPVKFJZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.19
Rot. Bonds2

About 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline

4-[(1,1-dioxothiazinan-2-yl)methyl]aniline (PubChem CID 83824828) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
PubChem CID83824828
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
SMILESNc1ccc(CN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-16(13,14)15/h3-6H,1-2,7-9,12H2
InChIKeyOELPUKVPPVKFJZ-UHFFFAOYSA-N
XLogP1.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
2-[(4-propan-2-ylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134036
2-[(2,6-dichlorophenyl)methyl]thiazinane 1,1-dioxide
CID 134095007
[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]methanamine
CID 107878764
4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
1-(4-aminophenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanol
CID 43461409
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 141184673
2-[2-(4-fluorophenyl)ethyl]thiazinane 1,1-dioxide
CID 82132335
5-benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-ethoxyaniline
CID 43619967
[2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]methanamine
CID 43619971

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline?
The IUPAC name of 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline (CID 83824828) is 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline?
The canonical SMILES for 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline is Nc1ccc(CN2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline?
The InChIKey is OELPUKVPPVKFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-16(13,14)15/h3-6H,1-2,7-9,12H2.
What are the key properties of 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline?
4-[(1,1-dioxothiazinan-2-yl)methyl]aniline has a molecular weight of 240.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiazinan-2-yl)methyl]aniline is sourced from PubChem (CID 83824828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).