1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one

C10H12FNOS — CID 155715100

IUPAC1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(SC)c(F)cc1N
InChIInChI=1S/C10H12FNOS/c1-3-9(13)6-4-10(14-2)7(11)5-8(6)12/h4-5H,3,12H2,1-2H3
InChIKeyWOWONQLOFIIEMC-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.72
Rot. Bonds3

About 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one

1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one (PubChem CID 155715100) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one
PubChem CID155715100
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(SC)c(F)cc1N
InChIInChI=1S/C10H12FNOS/c1-3-9(13)6-4-10(14-2)7(11)5-8(6)12/h4-5H,3,12H2,1-2H3
InChIKeyWOWONQLOFIIEMC-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
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 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one (CID 155715100) is 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one is CCC(=O)c1cc(SC)c(F)cc1N.
What is the InChIKey of 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one?
The InChIKey is WOWONQLOFIIEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS/c1-3-9(13)6-4-10(14-2)7(11)5-8(6)12/h4-5H,3,12H2,1-2H3.
What are the key properties of 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one?
1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluoro-5-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 155715100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).