3-(3-aminophenyl)sulfinylsulfinylaniline

C12H12N2O2S2 — CID 102249291

IUPAC3-(3-aminophenyl)sulfinylsulfinylaniline
SMILESNc1cccc(S(=O)S(=O)c2cccc(N)c2)c1
InChIInChI=1S/C12H12N2O2S2/c13-9-3-1-5-11(7-9)17(15)18(16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyNMVILUMXPFREGV-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.68
Rot. Bonds3

About 3-(3-aminophenyl)sulfinylsulfinylaniline

3-(3-aminophenyl)sulfinylsulfinylaniline (PubChem CID 102249291) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfinylsulfinylaniline.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfinylsulfinylaniline
PubChem CID102249291
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-(3-aminophenyl)sulfinylsulfinylaniline
SMILESNc1cccc(S(=O)S(=O)c2cccc(N)c2)c1
InChIInChI=1S/C12H12N2O2S2/c13-9-3-1-5-11(7-9)17(15)18(16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyNMVILUMXPFREGV-UHFFFAOYSA-N
XLogP1.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
2-(3-aminophenyl)sulfinylacetamide
CID 81180355
3-(methoxymethylsulfinyl)aniline
CID 81180021
benzene-1,3-diamine
CID 7935
3-(2-phenylethylsulfinyl)aniline
CID 81180374
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-amino-N-pyrimidin-2-ylbenzenesulfinamide
CID 145039688
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
benzene-1,3-diamine;hydrate
CID 133188498
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfinylsulfinylaniline?
The IUPAC name of 3-(3-aminophenyl)sulfinylsulfinylaniline (CID 102249291) is 3-(3-aminophenyl)sulfinylsulfinylaniline.
What is the SMILES notation for 3-(3-aminophenyl)sulfinylsulfinylaniline?
The canonical SMILES for 3-(3-aminophenyl)sulfinylsulfinylaniline is Nc1cccc(S(=O)S(=O)c2cccc(N)c2)c1.
What is the InChIKey of 3-(3-aminophenyl)sulfinylsulfinylaniline?
The InChIKey is NMVILUMXPFREGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c13-9-3-1-5-11(7-9)17(15)18(16)12-6-2-4-10(14)8-12/h1-8H,13-14H2.
What are the key properties of 3-(3-aminophenyl)sulfinylsulfinylaniline?
3-(3-aminophenyl)sulfinylsulfinylaniline has a molecular weight of 280.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfinylsulfinylaniline is sourced from PubChem (CID 102249291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).