4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol

C10H14FNOS — CID 117306952

IUPAC4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(CCCN)c1F
InChIInChI=1S/C10H14FNOS/c1-14-10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3
InChIKeyQBJVLRCVVOOYIA-UHFFFAOYSA-N
MW215.29 g/mol
LogP2.14
Rot. Bonds4

About 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol

4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol (PubChem CID 117306952) has the molecular formula C10H14FNOS and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol
PubChem CID117306952
Molecular FormulaC10H14FNOS
Molecular Weight215.29 g/mol
Exact Mass215.08
IUPAC Name4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(CCCN)c1F
InChIInChI=1S/C10H14FNOS/c1-14-10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3
InChIKeyQBJVLRCVVOOYIA-UHFFFAOYSA-N
XLogP2.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol?
The IUPAC name of 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol (CID 117306952) is 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol.
What is the SMILES notation for 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol?
The canonical SMILES for 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol is CSc1c(O)ccc(CCCN)c1F.
What is the InChIKey of 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol?
The InChIKey is QBJVLRCVVOOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNOS/c1-14-10-8(13)5-4-7(9(10)11)3-2-6-12/h4-5,13H,2-3,6,12H2,1H3.
What are the key properties of 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol?
4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol has a molecular weight of 215.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-fluoro-2-methylsulfanylphenol is sourced from PubChem (CID 117306952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).