1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone

C14H12FNOS — CID 129065074

IUPAC1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C14H12FNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3
InChIKeyNSILNRWSIPPHHJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.76
Rot. Bonds3

About 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone

1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone (PubChem CID 129065074) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
PubChem CID129065074
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C14H12FNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3
InChIKeyNSILNRWSIPPHHJ-UHFFFAOYSA-N
XLogP3.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Acetylphenothiazine
CID 81131
Sulfide, (4-acetyl-2-nitro)phenyl 2'-aminophenyl
CID 116016
1-[3-Nitro-4-(phenylthio)phenyl]ethan-1-one
CID 2818650
Mls003107240
CID 308243
2-amino-9H-thioxanthen-9-one
CID 3164168
3-(2-Aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 2733067
3-(4-Aminophenyl)-1-[4-(methylthio)phenyl]-2-propen-1-one
CID 5350420
2-amino-7-methyl-9H-thioxanthen-9-one
CID 337138
3-amino-5H-benzo[b][1]benzothiepin-6-one
CID 827053
N-(3-Acetylphenyl)-4-methylbenzenesulfonamide
CID 220585
2-Propionylphenothiazine
CID 66705
3-amino-6H-benzo[b][1]benzothiepin-5-one
CID 827041

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone (CID 129065074) is 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone?
The InChIKey is NSILNRWSIPPHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3.
What are the key properties of 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone?
1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone has a molecular weight of 261.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 129065074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).