3-[(3-aminophenyl)disulfanyl]aniline

C12H12N2S2 — CID 11172703

IUPAC3-[(3-aminophenyl)disulfanyl]aniline
SMILESNc1cccc(SSc2cccc(N)c2)c1
InChIInChI=1S/C12H12N2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyHZCSIYBMJICNFY-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.65
Rot. Bonds3

About 3-[(3-aminophenyl)disulfanyl]aniline

3-[(3-aminophenyl)disulfanyl]aniline (PubChem CID 11172703) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 3-[(3-aminophenyl)disulfanyl]aniline.

Molecular Properties

Compound Name3-[(3-aminophenyl)disulfanyl]aniline
PubChem CID11172703
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name3-[(3-aminophenyl)disulfanyl]aniline
SMILESNc1cccc(SSc2cccc(N)c2)c1
InChIInChI=1S/C12H12N2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyHZCSIYBMJICNFY-UHFFFAOYSA-N
XLogP3.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)disulfanyl]aniline?
The IUPAC name of 3-[(3-aminophenyl)disulfanyl]aniline (CID 11172703) is 3-[(3-aminophenyl)disulfanyl]aniline.
What is the SMILES notation for 3-[(3-aminophenyl)disulfanyl]aniline?
The canonical SMILES for 3-[(3-aminophenyl)disulfanyl]aniline is Nc1cccc(SSc2cccc(N)c2)c1.
What is the InChIKey of 3-[(3-aminophenyl)disulfanyl]aniline?
The InChIKey is HZCSIYBMJICNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H,13-14H2.
What are the key properties of 3-[(3-aminophenyl)disulfanyl]aniline?
3-[(3-aminophenyl)disulfanyl]aniline has a molecular weight of 248.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)disulfanyl]aniline is sourced from PubChem (CID 11172703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).