2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol

C9H13NO2S — CID 117288815

IUPAC2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol
SMILESCSc1cccc(O)c1C(N)CO
InChIInChI=1S/C9H13NO2S/c1-13-8-4-2-3-7(12)9(8)6(10)5-11/h2-4,6,11-12H,5,10H2,1H3
InChIKeyLLMWAVRYJRJBKX-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.11
Rot. Bonds3

About 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol

2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol (PubChem CID 117288815) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol.

Molecular Properties

Compound Name2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol
PubChem CID117288815
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol
SMILESCSc1cccc(O)c1C(N)CO
InChIInChI=1S/C9H13NO2S/c1-13-8-4-2-3-7(12)9(8)6(10)5-11/h2-4,6,11-12H,5,10H2,1H3
InChIKeyLLMWAVRYJRJBKX-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol?
The IUPAC name of 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol (CID 117288815) is 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol.
What is the SMILES notation for 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol?
The canonical SMILES for 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol is CSc1cccc(O)c1C(N)CO.
What is the InChIKey of 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol?
The InChIKey is LLMWAVRYJRJBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-13-8-4-2-3-7(12)9(8)6(10)5-11/h2-4,6,11-12H,5,10H2,1H3.
What are the key properties of 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol?
2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol has a molecular weight of 199.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol is sourced from PubChem (CID 117288815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).