4-(1,1-dioxothietan-3-yl)aniline

C9H11NO2S — CID 156825235

IUPAC4-(1,1-dioxothietan-3-yl)aniline
SMILESNc1ccc(C2CS(=O)(=O)C2)cc1
InChIInChI=1S/C9H11NO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-4,8H,5-6,10H2
InChIKeyNJLJZSOTOHVSGJ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.78
Rot. Bonds1

About 4-(1,1-dioxothietan-3-yl)aniline

4-(1,1-dioxothietan-3-yl)aniline (PubChem CID 156825235) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-(1,1-dioxothietan-3-yl)aniline.

Molecular Properties

Compound Name4-(1,1-dioxothietan-3-yl)aniline
PubChem CID156825235
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-(1,1-dioxothietan-3-yl)aniline
SMILESNc1ccc(C2CS(=O)(=O)C2)cc1
InChIInChI=1S/C9H11NO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-4,8H,5-6,10H2
InChIKeyNJLJZSOTOHVSGJ-UHFFFAOYSA-N
XLogP0.78
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 669287
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alpha-Toluenesulfono-p-toluidide
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4'-Methyldodecane-1-sulfonanilide
CID 20576485
4-((Methylsulfanyl)methyl)aniline
CID 287368
(4-aminophenyl)-N-methylmethylenesulfonamide hydrochloride
CID 14234262
2-(4-Aminophenyl)ethanesulfonamide;hydrochloride
CID 6602853
N-(2-isopropylphenyl)methanesulfonamide
CID 849064
5-Amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dione
CID 2821917
2-(Methanesulfinylmethyl)aniline
CID 13350293
4-Amino-N-methylbenzenemethanesulfonamide
CID 2778131
1-(4-Aminophenyl)methanesulfonamide
CID 10821407

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothietan-3-yl)aniline?
The IUPAC name of 4-(1,1-dioxothietan-3-yl)aniline (CID 156825235) is 4-(1,1-dioxothietan-3-yl)aniline.
What is the SMILES notation for 4-(1,1-dioxothietan-3-yl)aniline?
The canonical SMILES for 4-(1,1-dioxothietan-3-yl)aniline is Nc1ccc(C2CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(1,1-dioxothietan-3-yl)aniline?
The InChIKey is NJLJZSOTOHVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-4,8H,5-6,10H2.
What are the key properties of 4-(1,1-dioxothietan-3-yl)aniline?
4-(1,1-dioxothietan-3-yl)aniline has a molecular weight of 197.26 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothietan-3-yl)aniline is sourced from PubChem (CID 156825235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).