4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride

C8H15Cl3N2O2S — CID 22419200

IUPAC4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride
SMILESCl.Cl.NCCSc1cc(O)c(Cl)cc1N.O
InChIInChI=1S/C8H11ClN2OS.2ClH.H2O/c9-5-3-6(11)8(4-7(5)12)13-2-1-10;;;/h3-4,12H,1-2,10-11H2;2*1H;1H2
InChIKeyUMNVDIINMQMHQD-UHFFFAOYSA-N
MW309.65 g/mol
LogP1.70
Rot. Bonds3

About 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride

4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride (PubChem CID 22419200) has the molecular formula C8H15Cl3N2O2S and a molecular weight of 309.65 g/mol. Its IUPAC name is 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride
PubChem CID22419200
Molecular FormulaC8H15Cl3N2O2S
Molecular Weight309.65 g/mol
Exact Mass307.99
IUPAC Name4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride
SMILESCl.Cl.NCCSc1cc(O)c(Cl)cc1N.O
InChIInChI=1S/C8H11ClN2OS.2ClH.H2O/c9-5-3-6(11)8(4-7(5)12)13-2-1-10;;;/h3-4,12H,1-2,10-11H2;2*1H;1H2
InChIKeyUMNVDIINMQMHQD-UHFFFAOYSA-N
XLogP1.70
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 67655371
(4-amino-2-chloro-5-hydroxyphenyl) thiocyanate
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2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
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1-(2-amino-4-chloro-5-hydroxyphenyl)-2-chloroethanone
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4-amino-2-chloro-5-(trifluoromethyl)phenol
CID 131210150
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CID 13018774
5-amino-2-chloro-4-methylphenol
CID 21428510
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
CID 164874487
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CID 66076568

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride?
The IUPAC name of 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride (CID 22419200) is 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride.
What is the SMILES notation for 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride?
The canonical SMILES for 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride is Cl.Cl.NCCSc1cc(O)c(Cl)cc1N.O.
What is the InChIKey of 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride?
The InChIKey is UMNVDIINMQMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS.2ClH.H2O/c9-5-3-6(11)8(4-7(5)12)13-2-1-10;;;/h3-4,12H,1-2,10-11H2;2*1H;1H2.
What are the key properties of 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride?
4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride has a molecular weight of 309.65 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride is sourced from PubChem (CID 22419200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).