2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride

C8H14Cl2N2OS — CID 3018984

IUPAC2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride
SMILESCl.Cl.Nc1ccc(SCCO)c(N)c1
InChIInChI=1S/C8H12N2OS.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
InChIKeyFGLFTUALBKOWFM-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.78
Rot. Bonds3

About 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride

2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride (PubChem CID 3018984) has the molecular formula C8H14Cl2N2OS and a molecular weight of 257.19 g/mol. Its IUPAC name is 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride.

Molecular Properties

Compound Name2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride
PubChem CID3018984
Molecular FormulaC8H14Cl2N2OS
Molecular Weight257.19 g/mol
Exact Mass256.02
IUPAC Name2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride
SMILESCl.Cl.Nc1ccc(SCCO)c(N)c1
InChIInChI=1S/C8H12N2OS.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
InChIKeyFGLFTUALBKOWFM-UHFFFAOYSA-N
XLogP1.78
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride?
The IUPAC name of 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride (CID 3018984) is 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride.
What is the SMILES notation for 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride?
The canonical SMILES for 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride is Cl.Cl.Nc1ccc(SCCO)c(N)c1.
What is the InChIKey of 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride?
The InChIKey is FGLFTUALBKOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H.
What are the key properties of 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride?
2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride has a molecular weight of 257.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminophenyl)sulfanylethanol;dihydrochloride is sourced from PubChem (CID 3018984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).