[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride

C9H13ClN2O2S — CID 134891112

IUPAC[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride
SMILESCc1cc(O)c(C)c(SC(N)=[NH2+])c1O.[Cl-]
InChIInChI=1S/C9H12N2O2S.ClH/c1-4-3-6(12)5(2)8(7(4)13)14-9(10)11;/h3,12-13H,1-2H3,(H3,10,11);1H
InChIKeyODOCJSZKKWMWCS-UHFFFAOYSA-N
MW248.73 g/mol
LogP-3.12
Rot. Bonds1

About [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride

[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride (PubChem CID 134891112) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride.

Molecular Properties

Compound Name[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride
PubChem CID134891112
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride
SMILESCc1cc(O)c(C)c(SC(N)=[NH2+])c1O.[Cl-]
InChIInChI=1S/C9H12N2O2S.ClH/c1-4-3-6(12)5(2)8(7(4)13)14-9(10)11;/h3,12-13H,1-2H3,(H3,10,11);1H
InChIKeyODOCJSZKKWMWCS-UHFFFAOYSA-N
XLogP-3.12
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride?
The IUPAC name of [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride (CID 134891112) is [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride.
What is the SMILES notation for [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride?
The canonical SMILES for [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride is Cc1cc(O)c(C)c(SC(N)=[NH2+])c1O.[Cl-].
What is the InChIKey of [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride?
The InChIKey is ODOCJSZKKWMWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S.ClH/c1-4-3-6(12)5(2)8(7(4)13)14-9(10)11;/h3,12-13H,1-2H3,(H3,10,11);1H.
What are the key properties of [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride?
[amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride has a molecular weight of 248.73 g/mol, XLogP of -3.12, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,5-dihydroxy-3,6-dimethylphenyl)sulfanylmethylidene]azanium chloride is sourced from PubChem (CID 134891112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).