2,5-diaminobenzene-1,3-dithiol;dihydrochloride

C6H10Cl2N2S2 — CID 23039800

IUPAC2,5-diaminobenzene-1,3-dithiol;dihydrochloride
SMILESCl.Cl.Nc1cc(S)c(N)c(S)c1
InChIInChI=1S/C6H8N2S2.2ClH/c7-3-1-4(9)6(8)5(10)2-3;;/h1-2,9-10H,7-8H2;2*1H
InChIKeyOTJVHOUCSDNLSQ-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.27
Rot. Bonds

About 2,5-diaminobenzene-1,3-dithiol;dihydrochloride

2,5-diaminobenzene-1,3-dithiol;dihydrochloride (PubChem CID 23039800) has the molecular formula C6H10Cl2N2S2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,5-diaminobenzene-1,3-dithiol;dihydrochloride.

Molecular Properties

Compound Name2,5-diaminobenzene-1,3-dithiol;dihydrochloride
PubChem CID23039800
Molecular FormulaC6H10Cl2N2S2
Molecular Weight245.20 g/mol
Exact Mass243.97
IUPAC Name2,5-diaminobenzene-1,3-dithiol;dihydrochloride
SMILESCl.Cl.Nc1cc(S)c(N)c(S)c1
InChIInChI=1S/C6H8N2S2.2ClH/c7-3-1-4(9)6(8)5(10)2-3;;/h1-2,9-10H,7-8H2;2*1H
InChIKeyOTJVHOUCSDNLSQ-UHFFFAOYSA-N
XLogP2.27
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.27
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 2,5-diaminobenzene-1,3-dithiol;dihydrochloride?
The IUPAC name of 2,5-diaminobenzene-1,3-dithiol;dihydrochloride (CID 23039800) is 2,5-diaminobenzene-1,3-dithiol;dihydrochloride.
What is the SMILES notation for 2,5-diaminobenzene-1,3-dithiol;dihydrochloride?
The canonical SMILES for 2,5-diaminobenzene-1,3-dithiol;dihydrochloride is Cl.Cl.Nc1cc(S)c(N)c(S)c1.
What is the InChIKey of 2,5-diaminobenzene-1,3-dithiol;dihydrochloride?
The InChIKey is OTJVHOUCSDNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2.2ClH/c7-3-1-4(9)6(8)5(10)2-3;;/h1-2,9-10H,7-8H2;2*1H.
What are the key properties of 2,5-diaminobenzene-1,3-dithiol;dihydrochloride?
2,5-diaminobenzene-1,3-dithiol;dihydrochloride has a molecular weight of 245.20 g/mol, XLogP of 2.27, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzene-1,3-dithiol;dihydrochloride is sourced from PubChem (CID 23039800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).