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

C18H17Cl2NO2S — CID 42646563

IUPAC3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO2S/c1-10(22)17(11(2)23)18(13-5-3-4-6-14(13)20)24-16-8-7-12(19)9-15(16)21/h3-9,17-18H,21H2,1-2H3
InChIKeyXVRDVIGHGZAXAE-UHFFFAOYSA-N
MW382.31 g/mol
LogP5.20
Rot. Bonds6

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

3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione (PubChem CID 42646563) has the molecular formula C18H17Cl2NO2S and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione
PubChem CID42646563
Molecular FormulaC18H17Cl2NO2S
Molecular Weight382.31 g/mol
Exact Mass381.04
IUPAC Name3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO2S/c1-10(22)17(11(2)23)18(13-5-3-4-6-14(13)20)24-16-8-7-12(19)9-15(16)21/h3-9,17-18H,21H2,1-2H3
InChIKeyXVRDVIGHGZAXAE-UHFFFAOYSA-N
XLogP5.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.31
LogP ≤ 55.20
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-(2,4-dichlorophenyl)methyl]pentane-2,4-dione
CID 42646816
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
1-(2-chlorophenyl)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 63537236
2-(2-amino-4-chlorophenyl)sulfanyl-N-phenylpropanamide
CID 43117508
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
4-chloro-1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 55141046
N-(2-acetamidoethyl)-2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylacetamide
CID 23397354
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 43251034

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione (CID 42646563) is 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(Sc1ccc(Cl)cc1N)c1ccccc1Cl.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione?
The InChIKey is XVRDVIGHGZAXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2S/c1-10(22)17(11(2)23)18(13-5-3-4-6-14(13)20)24-16-8-7-12(19)9-15(16)21/h3-9,17-18H,21H2,1-2H3.
What are the key properties of 3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione?
3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione has a molecular weight of 382.31 g/mol, XLogP of 5.20, 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-chlorophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 42646563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).