2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline

C12H16N2O2S — CID 84804280

IUPAC2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline
SMILESNc1ccccc1CN1CC2CC(C1)S2(=O)=O
InChIInChI=1S/C12H16N2O2S/c13-12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17(10,15)16/h1-4,10-11H,5-8,13H2
InChIKeyZEYJBOTYJGKQJP-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.64
Rot. Bonds2

About 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline

2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline (PubChem CID 84804280) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline
PubChem CID84804280
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline
SMILESNc1ccccc1CN1CC2CC(C1)S2(=O)=O
InChIInChI=1S/C12H16N2O2S/c13-12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17(10,15)16/h1-4,10-11H,5-8,13H2
InChIKeyZEYJBOTYJGKQJP-UHFFFAOYSA-N
XLogP0.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
2-[(3-chloropyrrolidin-1-yl)methyl]aniline
CID 130150251
4-[(2-aminophenyl)methyl]piperazine-2,6-dione
CID 66085238
2-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
CID 79689231
[1-[(2-aminophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112624443
2-(2-azaspiro[3.5]nonan-2-ylmethyl)aniline
CID 79689000
1-[(2-aminophenyl)methyl]-3-methylpiperidin-4-ol
CID 114677986
[2-(3-azabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]methanamine
CID 114196298
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine
CID 84815368
5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 67138420

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline?
The IUPAC name of 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline (CID 84804280) is 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline?
The canonical SMILES for 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline is Nc1ccccc1CN1CC2CC(C1)S2(=O)=O.
What is the InChIKey of 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline?
The InChIKey is ZEYJBOTYJGKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17(10,15)16/h1-4,10-11H,5-8,13H2.
What are the key properties of 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline?
2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline has a molecular weight of 252.34 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)methyl]aniline is sourced from PubChem (CID 84804280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).