4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride

C13H14ClNOS — CID 22706661

IUPAC4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride
SMILESCSc1ccccc1-c1cc(N)ccc1O.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15;/h2-8,15H,14H2,1H3;1H
InChIKeyBVKUQMUBBONGTE-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.79
Rot. Bonds2

About 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride

4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride (PubChem CID 22706661) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride
PubChem CID22706661
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride
SMILESCSc1ccccc1-c1cc(N)ccc1O.Cl
InChIInChI=1S/C13H13NOS.ClH/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15;/h2-8,15H,14H2,1H3;1H
InChIKeyBVKUQMUBBONGTE-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride?
The IUPAC name of 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride (CID 22706661) is 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride.
What is the SMILES notation for 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride?
The canonical SMILES for 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride is CSc1ccccc1-c1cc(N)ccc1O.Cl.
What is the InChIKey of 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride?
The InChIKey is BVKUQMUBBONGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.ClH/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15;/h2-8,15H,14H2,1H3;1H.
What are the key properties of 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride?
4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride has a molecular weight of 267.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylsulfanylphenyl)phenol;hydrochloride is sourced from PubChem (CID 22706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).