2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride

C8H14Cl2N2S2 — CID 174598456

IUPAC2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride
SMILESCc1c(N)c(S)c(C)c(N)c1S.Cl.Cl
InChIInChI=1S/C8H12N2S2.2ClH/c1-3-5(9)8(12)4(2)6(10)7(3)11;;/h11-12H,9-10H2,1-2H3;2*1H
InChIKeyOCOMJELSDYJHLD-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.89
Rot. Bonds

About 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride

2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride (PubChem CID 174598456) has the molecular formula C8H14Cl2N2S2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride.

Molecular Properties

Compound Name2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride
PubChem CID174598456
Molecular FormulaC8H14Cl2N2S2
Molecular Weight273.25 g/mol
Exact Mass272.00
IUPAC Name2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride
SMILESCc1c(N)c(S)c(C)c(N)c1S.Cl.Cl
InChIInChI=1S/C8H12N2S2.2ClH/c1-3-5(9)8(12)4(2)6(10)7(3)11;;/h11-12H,9-10H2,1-2H3;2*1H
InChIKeyOCOMJELSDYJHLD-UHFFFAOYSA-N
XLogP2.89
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.89
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-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride?
The IUPAC name of 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride (CID 174598456) is 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride.
What is the SMILES notation for 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride?
The canonical SMILES for 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride is Cc1c(N)c(S)c(C)c(N)c1S.Cl.Cl.
What is the InChIKey of 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride?
The InChIKey is OCOMJELSDYJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2.2ClH/c1-3-5(9)8(12)4(2)6(10)7(3)11;;/h11-12H,9-10H2,1-2H3;2*1H.
What are the key properties of 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride?
2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride has a molecular weight of 273.25 g/mol, XLogP of 2.89, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride is sourced from PubChem (CID 174598456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).