3-amino-4-methylsulfanylphenol

C7H9NOS — CID 19963962

IUPAC3-amino-4-methylsulfanylphenol
SMILESCSc1ccc(O)cc1N
InChIInChI=1S/C7H9NOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,8H2,1H3
InChIKeyQBHRPDNGQABYFE-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.70
Rot. Bonds1

About 3-amino-4-methylsulfanylphenol

3-amino-4-methylsulfanylphenol (PubChem CID 19963962) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 3-amino-4-methylsulfanylphenol.

Molecular Properties

Compound Name3-amino-4-methylsulfanylphenol
PubChem CID19963962
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name3-amino-4-methylsulfanylphenol
SMILESCSc1ccc(O)cc1N
InChIInChI=1S/C7H9NOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,8H2,1H3
InChIKeyQBHRPDNGQABYFE-UHFFFAOYSA-N
XLogP1.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfanylphenol?
The IUPAC name of 3-amino-4-methylsulfanylphenol (CID 19963962) is 3-amino-4-methylsulfanylphenol.
What is the SMILES notation for 3-amino-4-methylsulfanylphenol?
The canonical SMILES for 3-amino-4-methylsulfanylphenol is CSc1ccc(O)cc1N.
What is the InChIKey of 3-amino-4-methylsulfanylphenol?
The InChIKey is QBHRPDNGQABYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,8H2,1H3.
What are the key properties of 3-amino-4-methylsulfanylphenol?
3-amino-4-methylsulfanylphenol has a molecular weight of 155.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfanylphenol is sourced from PubChem (CID 19963962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).