3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine

C12H14N4S2 — CID 57161463

IUPAC3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine
SMILESNc1cccc(SSc2cccc(N)c2N)c1N
InChIInChI=1S/C12H14N4S2/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16/h1-6H,13-16H2
InChIKeyJVWNBBFMVRQBDV-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.81
Rot. Bonds3

About 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine

3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine (PubChem CID 57161463) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine
PubChem CID57161463
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine
SMILESNc1cccc(SSc2cccc(N)c2N)c1N
InChIInChI=1S/C12H14N4S2/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16/h1-6H,13-16H2
InChIKeyJVWNBBFMVRQBDV-UHFFFAOYSA-N
XLogP2.81
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine?
The IUPAC name of 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine (CID 57161463) is 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine?
The canonical SMILES for 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine is Nc1cccc(SSc2cccc(N)c2N)c1N.
What is the InChIKey of 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine?
The InChIKey is JVWNBBFMVRQBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16/h1-6H,13-16H2.
What are the key properties of 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine?
3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine has a molecular weight of 278.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-diaminophenyl)disulfanyl]benzene-1,2-diamine is sourced from PubChem (CID 57161463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).