2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol

C9H13NOS — CID 55263820

IUPAC2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
SMILESCSc1cccc([C@@H](C)N)c1O
InChIInChI=1S/C9H13NOS/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-6,11H,10H2,1-2H3/t6-/m1/s1
InChIKeyMJGANHZISVGKBJ-ZCFIWIBFSA-N
MW183.28 g/mol
LogP2.13
Rot. Bonds2

About 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol

2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol (PubChem CID 55263820) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
PubChem CID55263820
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
SMILESCSc1cccc([C@@H](C)N)c1O
InChIInChI=1S/C9H13NOS/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-6,11H,10H2,1-2H3/t6-/m1/s1
InChIKeyMJGANHZISVGKBJ-ZCFIWIBFSA-N
XLogP2.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 77128813
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2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
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2-amino-3-methylsulfanylphenol
CID 23540046
3-(1-aminoethyl)-6-methylbenzene-1,2-diol
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6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
2-methyl-1-(2-methylsulfanylphenyl)pentan-1-amine
CID 107893622
2-(1-amino-2-methylpropyl)-6-fluorophenol
CID 55294236

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol?
The IUPAC name of 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol (CID 55263820) is 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol is CSc1cccc([C@@H](C)N)c1O.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol?
The InChIKey is MJGANHZISVGKBJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13NOS/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-6,11H,10H2,1-2H3/t6-/m1/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol?
2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol has a molecular weight of 183.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol is sourced from PubChem (CID 55263820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).