3,4-diaminobenzene-1,2-dithiol

C6H8N2S2 — CID 18522526

IUPAC3,4-diaminobenzene-1,2-dithiol
SMILESNc1ccc(S)c(S)c1N
InChIInChI=1S/C6H8N2S2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H,7-8H2
InChIKeyCGDVAZXMKMTFGC-UHFFFAOYSA-N
MW172.28 g/mol
LogP1.43
Rot. Bonds

About 3,4-diaminobenzene-1,2-dithiol

3,4-diaminobenzene-1,2-dithiol (PubChem CID 18522526) has the molecular formula C6H8N2S2 and a molecular weight of 172.28 g/mol. Its IUPAC name is 3,4-diaminobenzene-1,2-dithiol.

Molecular Properties

Compound Name3,4-diaminobenzene-1,2-dithiol
PubChem CID18522526
Molecular FormulaC6H8N2S2
Molecular Weight172.28 g/mol
Exact Mass172.01
IUPAC Name3,4-diaminobenzene-1,2-dithiol
SMILESNc1ccc(S)c(S)c1N
InChIInChI=1S/C6H8N2S2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H,7-8H2
InChIKeyCGDVAZXMKMTFGC-UHFFFAOYSA-N
XLogP1.43
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzene-1,2-dithiol?
The IUPAC name of 3,4-diaminobenzene-1,2-dithiol (CID 18522526) is 3,4-diaminobenzene-1,2-dithiol.
What is the SMILES notation for 3,4-diaminobenzene-1,2-dithiol?
The canonical SMILES for 3,4-diaminobenzene-1,2-dithiol is Nc1ccc(S)c(S)c1N.
What is the InChIKey of 3,4-diaminobenzene-1,2-dithiol?
The InChIKey is CGDVAZXMKMTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H,7-8H2.
What are the key properties of 3,4-diaminobenzene-1,2-dithiol?
3,4-diaminobenzene-1,2-dithiol has a molecular weight of 172.28 g/mol, XLogP of 1.43, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzene-1,2-dithiol is sourced from PubChem (CID 18522526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).