3-(phenyldisulfanyl)benzene-1,2-diamine

C12H12N2S2 — CID 21219290

IUPAC3-(phenyldisulfanyl)benzene-1,2-diamine
SMILESNc1cccc(SSc2ccccc2)c1N
InChIInChI=1S/C12H12N2S2/c13-10-7-4-8-11(12(10)14)16-15-9-5-2-1-3-6-9/h1-8H,13-14H2
InChIKeyIAIMKPKUGTWQSI-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.65
Rot. Bonds3

About 3-(phenyldisulfanyl)benzene-1,2-diamine

3-(phenyldisulfanyl)benzene-1,2-diamine (PubChem CID 21219290) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 3-(phenyldisulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(phenyldisulfanyl)benzene-1,2-diamine
PubChem CID21219290
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name3-(phenyldisulfanyl)benzene-1,2-diamine
SMILESNc1cccc(SSc2ccccc2)c1N
InChIInChI=1S/C12H12N2S2/c13-10-7-4-8-11(12(10)14)16-15-9-5-2-1-3-6-9/h1-8H,13-14H2
InChIKeyIAIMKPKUGTWQSI-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-(phenyldisulfanyl)benzene-1,2-diamine?
The IUPAC name of 3-(phenyldisulfanyl)benzene-1,2-diamine (CID 21219290) is 3-(phenyldisulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 3-(phenyldisulfanyl)benzene-1,2-diamine?
The canonical SMILES for 3-(phenyldisulfanyl)benzene-1,2-diamine is Nc1cccc(SSc2ccccc2)c1N.
What is the InChIKey of 3-(phenyldisulfanyl)benzene-1,2-diamine?
The InChIKey is IAIMKPKUGTWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-10-7-4-8-11(12(10)14)16-15-9-5-2-1-3-6-9/h1-8H,13-14H2.
What are the key properties of 3-(phenyldisulfanyl)benzene-1,2-diamine?
3-(phenyldisulfanyl)benzene-1,2-diamine 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-(phenyldisulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 21219290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).