2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol

C15H17NOS — CID 154392985

IUPAC2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol
SMILESCSc1ccc(-c2cccc(CCO)c2N)cc1
InChIInChI=1S/C15H17NOS/c1-18-13-7-5-11(6-8-13)14-4-2-3-12(9-10-17)15(14)16/h2-8,17H,9-10,16H2,1H3
InChIKeyDMBJASBKEXXUNY-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol

2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol (PubChem CID 154392985) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol
PubChem CID154392985
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol
SMILESCSc1ccc(-c2cccc(CCO)c2N)cc1
InChIInChI=1S/C15H17NOS/c1-18-13-7-5-11(6-8-13)14-4-2-3-12(9-10-17)15(14)16/h2-8,17H,9-10,16H2,1H3
InChIKeyDMBJASBKEXXUNY-UHFFFAOYSA-N
XLogP3.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.19
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 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol?
The IUPAC name of 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol (CID 154392985) is 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol?
The canonical SMILES for 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol is CSc1ccc(-c2cccc(CCO)c2N)cc1.
What is the InChIKey of 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol?
The InChIKey is DMBJASBKEXXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-18-13-7-5-11(6-8-13)14-4-2-3-12(9-10-17)15(14)16/h2-8,17H,9-10,16H2,1H3.
What are the key properties of 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol?
2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol has a molecular weight of 259.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-methylsulfanylphenyl)phenyl]ethanol is sourced from PubChem (CID 154392985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).