2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

C8H13N2O3S2+ — CID 172721523

IUPAC2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cc(N)cc(CC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C8H12N2O3S2/c9-7-3-6(4-8(10)5-7)1-2-14-15(11,12)13/h3-5H,1-2,9-10H2,(H-,11,12,13)/p+1
InChIKeyGOQJCOUJDIXIRL-UHFFFAOYSA-O
MW249.34 g/mol
LogP0.62
Rot. Bonds3

About 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172721523) has the molecular formula C8H13N2O3S2+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Name2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172721523
Molecular FormulaC8H13N2O3S2+
Molecular Weight249.34 g/mol
Exact Mass249.04
IUPAC Name2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cc(N)cc(CC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C8H12N2O3S2/c9-7-3-6(4-8(10)5-7)1-2-14-15(11,12)13/h3-5H,1-2,9-10H2,(H-,11,12,13)/p+1
InChIKeyGOQJCOUJDIXIRL-UHFFFAOYSA-O
XLogP0.62
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172685546
3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172682666
2-(3,5-diaminophenyl)ethylphosphonic acid
CID 166514259
CID 159296954
CID 159296954
4-(3,5-diaminophenyl)butanoic acid
CID 151286992
(3,5-diaminophenyl)methanol
CID 586680
(3,5-diaminophenyl)methanol;dihydrochloride
CID 3015404
(3,5-diaminophenyl)methanol;hydrochloride
CID 43835078
2-(3-aminophenyl)ethanol;methoxymethane;sulfuric acid
CID 174531773
5-decylbenzene-1,3-diamine
CID 134222532
CID 131877005
CID 131877005

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (CID 172721523) is 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is Nc1cc(N)cc(CC[S+]=S(=O)(O)O)c1.
What is the InChIKey of 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is GOQJCOUJDIXIRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O3S2/c9-7-3-6(4-8(10)5-7)1-2-14-15(11,12)13/h3-5H,1-2,9-10H2,(H-,11,12,13)/p+1.
What are the key properties of 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 249.34 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172721523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).