2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol

C11H17NOS — CID 131106173

IUPAC2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol
SMILESCSc1ccc(O)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C11H17NOS/c1-7(2)11(12)9-6-8(14-3)4-5-10(9)13/h4-7,11,13H,12H2,1-3H3/t11-/m0/s1
InChIKeyLYUFTZFTERPQHS-NSHDSACASA-N
MW211.33 g/mol
LogP2.77
Rot. Bonds3

About 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol

2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol (PubChem CID 131106173) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol
PubChem CID131106173
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol
SMILESCSc1ccc(O)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C11H17NOS/c1-7(2)11(12)9-6-8(14-3)4-5-10(9)13/h4-7,11,13H,12H2,1-3H3/t11-/m0/s1
InChIKeyLYUFTZFTERPQHS-NSHDSACASA-N
XLogP2.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.77
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

2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
CID 130060574
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methylsulfanylphenol
CID 130875447
2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
CID 130059847
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
2-[(1R)-1-(methylamino)ethyl]-4-methylsulfanylphenol
CID 130639898
2-[(1S)-1-amino-2-methylpropyl]phenol
CID 14939349
4-[(1R)-1-amino-2-methylpropyl]-2,3-difluorophenol
CID 130690034
4-(1-amino-2-methylpropyl)-3-fluorophenol
CID 55282884
2-[(1R)-1-amino-2-methylpropyl]-5-chloro-4-fluorophenol
CID 130699208
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
1-fluoro-4-methylsulfanyl-2-propan-2-ylbenzene
CID 164811423

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol?
The IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol (CID 131106173) is 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol is CSc1ccc(O)c([C@@H](N)C(C)C)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol?
The InChIKey is LYUFTZFTERPQHS-NSHDSACASA-N. The full InChI is InChI=1S/C11H17NOS/c1-7(2)11(12)9-6-8(14-3)4-5-10(9)13/h4-7,11,13H,12H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol?
2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol has a molecular weight of 211.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol is sourced from PubChem (CID 131106173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).