3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione

C18H18FNO2S — CID 42646558

IUPAC3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c1-11(21)17(12(2)22)18(13-7-9-14(19)10-8-13)23-16-6-4-3-5-15(16)20/h3-10,17-18H,20H2,1-2H3
InChIKeyVRASSJDAKMWPHP-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.04
Rot. Bonds6

About 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione

3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione (PubChem CID 42646558) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione
PubChem CID42646558
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c1-11(21)17(12(2)22)18(13-7-9-14(19)10-8-13)23-16-6-4-3-5-15(16)20/h3-10,17-18H,20H2,1-2H3
InChIKeyVRASSJDAKMWPHP-UHFFFAOYSA-N
XLogP4.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-Aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 2733067
Mls003107240
CID 308243
11-(4-fluorophenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one
CID 3160385
6-(4-fluorophenyl)-9-methyl-6a,8,9,10-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 155551016
1-(4-Methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
CID 42647049
1-[2-(4-Fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42647051
1-(4-Aminophenyl)sulfanyl-4-methyl-1-phenylpentan-3-one;hydrochloride
CID 380188
3-(2-Aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2901362
3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone
CID 2802790
1-(4-Aminophenyl)sulfanyl-4-methyl-1-phenyl-pentan-3-one
CID 380189
1-[3-Amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 129065074
1-(2-Aminophenyl)-8-(4-fluorophenyl)sulfanyloctan-2-one
CID 148390247

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione (CID 42646558) is 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1.
What is the InChIKey of 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione?
The InChIKey is VRASSJDAKMWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-11(21)17(12(2)22)18(13-7-9-14(19)10-8-13)23-16-6-4-3-5-15(16)20/h3-10,17-18H,20H2,1-2H3.
What are the key properties of 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione?
3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione has a molecular weight of 331.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 42646558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).