4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol

C9H12FNOS — CID 117290125

IUPAC4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(C(C)N)c1F
InChIInChI=1S/C9H12FNOS/c1-5(11)6-3-4-7(12)9(13-2)8(6)10/h3-5,12H,11H2,1-2H3
InChIKeyNEFTYKFERCKRFW-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.27
Rot. Bonds2

About 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol

4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol (PubChem CID 117290125) has the molecular formula C9H12FNOS and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol
PubChem CID117290125
Molecular FormulaC9H12FNOS
Molecular Weight201.27 g/mol
Exact Mass201.06
IUPAC Name4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(C(C)N)c1F
InChIInChI=1S/C9H12FNOS/c1-5(11)6-3-4-7(12)9(13-2)8(6)10/h3-5,12H,11H2,1-2H3
InChIKeyNEFTYKFERCKRFW-UHFFFAOYSA-N
XLogP2.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol?
The IUPAC name of 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol (CID 117290125) is 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol.
What is the SMILES notation for 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol?
The canonical SMILES for 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol is CSc1c(O)ccc(C(C)N)c1F.
What is the InChIKey of 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol?
The InChIKey is NEFTYKFERCKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNOS/c1-5(11)6-3-4-7(12)9(13-2)8(6)10/h3-5,12H,11H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol?
4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol has a molecular weight of 201.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-fluoro-2-methylsulfanylphenol is sourced from PubChem (CID 117290125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).