3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione

C18H16Cl3NO2S — CID 42646816

IUPAC3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2S/c1-9(23)17(10(2)24)18(13-5-3-11(19)7-14(13)21)25-16-6-4-12(20)8-15(16)22/h3-8,17-18H,22H2,1-2H3
InChIKeyQIZKVQLKCKEKIQ-UHFFFAOYSA-N
MW416.76 g/mol
LogP5.86
Rot. Bonds6

About 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione

3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione (PubChem CID 42646816) has the molecular formula C18H16Cl3NO2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione
PubChem CID42646816
Molecular FormulaC18H16Cl3NO2S
Molecular Weight416.76 g/mol
Exact Mass415.00
IUPAC Name3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO2S/c1-9(23)17(10(2)24)18(13-5-3-11(19)7-14(13)21)25-16-6-4-12(20)8-15(16)22/h3-8,17-18H,22H2,1-2H3
InChIKeyQIZKVQLKCKEKIQ-UHFFFAOYSA-N
XLogP5.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 55.86
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-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione
CID 42646563
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
2-(2-amino-4-chlorophenyl)sulfanyl-N-phenylpropanamide
CID 43117508
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
1-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 83226646
2-(2-amino-4-chlorophenyl)-2-hydroxyacetic acid
CID 119022800
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione (CID 42646816) is 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione?
The InChIKey is QIZKVQLKCKEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2S/c1-9(23)17(10(2)24)18(13-5-3-11(19)7-14(13)21)25-16-6-4-12(20)8-15(16)22/h3-8,17-18H,22H2,1-2H3.
What are the key properties of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione?
3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione has a molecular weight of 416.76 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chlorophenyl)sulfanyl-(2,4-dichlorophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 42646816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).