2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride

C13H14ClNOS — CID 22616292

IUPAC2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride
SMILESCc1ccc(Sc2ccc(O)c(N)c2)cc1.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11;/h2-8,15H,14H2,1H3;1H
InChIKeyKPKHNADPAYOOOX-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.86
Rot. Bonds2

About 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride

2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride (PubChem CID 22616292) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride
PubChem CID22616292
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride
SMILESCc1ccc(Sc2ccc(O)c(N)c2)cc1.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11;/h2-8,15H,14H2,1H3;1H
InChIKeyKPKHNADPAYOOOX-UHFFFAOYSA-N
XLogP3.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride?
The IUPAC name of 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride (CID 22616292) is 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride?
The canonical SMILES for 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride is Cc1ccc(Sc2ccc(O)c(N)c2)cc1.Cl.
What is the InChIKey of 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride?
The InChIKey is KPKHNADPAYOOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.ClH/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11;/h2-8,15H,14H2,1H3;1H.
What are the key properties of 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride?
2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride has a molecular weight of 267.78 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)sulfanylphenol;hydrochloride is sourced from PubChem (CID 22616292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).