1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane

C18H22FNOS — CID 178164157

IUPAC1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane
SMILESCC(=O)c1cccc(Sc2ccc(N)c(F)c2)c1.CC(C)C
InChIInChI=1S/C14H12FNOS.C4H10/c1-9(17)10-3-2-4-11(7-10)18-12-5-6-14(16)13(15)8-12;1-4(2)3/h2-8H,16H2,1H3;4H,1-3H3
InChIKeySNNFMNBBHJUSFI-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.42
Rot. Bonds3

About 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane

1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane (PubChem CID 178164157) has the molecular formula C18H22FNOS and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane.

Molecular Properties

Compound Name1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane
PubChem CID178164157
Molecular FormulaC18H22FNOS
Molecular Weight319.45 g/mol
Exact Mass319.14
IUPAC Name1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane
SMILESCC(=O)c1cccc(Sc2ccc(N)c(F)c2)c1.CC(C)C
InChIInChI=1S/C14H12FNOS.C4H10/c1-9(17)10-3-2-4-11(7-10)18-12-5-6-14(16)13(15)8-12;1-4(2)3/h2-8H,16H2,1H3;4H,1-3H3
InChIKeySNNFMNBBHJUSFI-UHFFFAOYSA-N
XLogP5.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.42
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

4-(4-amino-3-fluorophenyl)sulfanylphenol
CID 91879712
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
CID 114934300
2-(4-amino-3-fluorophenyl)sulfanyl-N-methylpropanamide
CID 79141392
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
2-fluoro-4-(4-iodophenyl)sulfanylaniline
CID 91879946
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
1-(3-butylsulfanylphenyl)ethanone
CID 64663308

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane?
The IUPAC name of 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane (CID 178164157) is 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane.
What is the SMILES notation for 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane?
The canonical SMILES for 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane is CC(=O)c1cccc(Sc2ccc(N)c(F)c2)c1.CC(C)C.
What is the InChIKey of 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane?
The InChIKey is SNNFMNBBHJUSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS.C4H10/c1-9(17)10-3-2-4-11(7-10)18-12-5-6-14(16)13(15)8-12;1-4(2)3/h2-8H,16H2,1H3;4H,1-3H3.
What are the key properties of 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane?
1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane has a molecular weight of 319.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-3-fluorophenyl)sulfanylphenyl]ethanone;2-methylpropane is sourced from PubChem (CID 178164157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).