2,5-diaminobenzene-1,4-dithiol;phosphoric acid

C6H14N2O8P2S2 — CID 17384276

IUPAC2,5-diaminobenzene-1,4-dithiol;phosphoric acid
SMILESNc1cc(S)c(N)cc1S.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H8N2S2.2H3O4P/c7-3-1-5(9)4(8)2-6(3)10;2*1-5(2,3)4/h1-2,9-10H,7-8H2;2*(H3,1,2,3,4)
InChIKeySIYNLNGNTQRFFF-UHFFFAOYSA-N
MW368.27 g/mol
LogP-0.43
Rot. Bonds

About 2,5-diaminobenzene-1,4-dithiol;phosphoric acid

2,5-diaminobenzene-1,4-dithiol;phosphoric acid (PubChem CID 17384276) has the molecular formula C6H14N2O8P2S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2,5-diaminobenzene-1,4-dithiol;phosphoric acid.

Molecular Properties

Compound Name2,5-diaminobenzene-1,4-dithiol;phosphoric acid
PubChem CID17384276
Molecular FormulaC6H14N2O8P2S2
Molecular Weight368.27 g/mol
Exact Mass367.97
IUPAC Name2,5-diaminobenzene-1,4-dithiol;phosphoric acid
SMILESNc1cc(S)c(N)cc1S.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H8N2S2.2H3O4P/c7-3-1-5(9)4(8)2-6(3)10;2*1-5(2,3)4/h1-2,9-10H,7-8H2;2*(H3,1,2,3,4)
InChIKeySIYNLNGNTQRFFF-UHFFFAOYSA-N
XLogP-0.43
TPSA207.56 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-1,4-dithiol;phosphoric acid?
The IUPAC name of 2,5-diaminobenzene-1,4-dithiol;phosphoric acid (CID 17384276) is 2,5-diaminobenzene-1,4-dithiol;phosphoric acid.
What is the SMILES notation for 2,5-diaminobenzene-1,4-dithiol;phosphoric acid?
The canonical SMILES for 2,5-diaminobenzene-1,4-dithiol;phosphoric acid is Nc1cc(S)c(N)cc1S.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2,5-diaminobenzene-1,4-dithiol;phosphoric acid?
The InChIKey is SIYNLNGNTQRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2.2H3O4P/c7-3-1-5(9)4(8)2-6(3)10;2*1-5(2,3)4/h1-2,9-10H,7-8H2;2*(H3,1,2,3,4).
What are the key properties of 2,5-diaminobenzene-1,4-dithiol;phosphoric acid?
2,5-diaminobenzene-1,4-dithiol;phosphoric acid has a molecular weight of 368.27 g/mol, XLogP of -0.43, 0 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzene-1,4-dithiol;phosphoric acid is sourced from PubChem (CID 17384276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).