(2,4-dichloroanilino) 3-sulfanylpropanoate

C9H9Cl2NO2S — CID 88616478

IUPAC(2,4-dichloroanilino) 3-sulfanylpropanoate
SMILESO=C(CCS)ONc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO2S/c10-6-1-2-8(7(11)5-6)12-14-9(13)3-4-15/h1-2,5,12,15H,3-4H2
InChIKeyATAQVYMRYLLQPH-UHFFFAOYSA-N
MW266.15 g/mol
LogP3.18
Rot. Bonds4

About (2,4-dichloroanilino) 3-sulfanylpropanoate

(2,4-dichloroanilino) 3-sulfanylpropanoate (PubChem CID 88616478) has the molecular formula C9H9Cl2NO2S and a molecular weight of 266.15 g/mol. Its IUPAC name is (2,4-dichloroanilino) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2,4-dichloroanilino) 3-sulfanylpropanoate
PubChem CID88616478
Molecular FormulaC9H9Cl2NO2S
Molecular Weight266.15 g/mol
Exact Mass264.97
IUPAC Name(2,4-dichloroanilino) 3-sulfanylpropanoate
SMILESO=C(CCS)ONc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO2S/c10-6-1-2-8(7(11)5-6)12-14-9(13)3-4-15/h1-2,5,12,15H,3-4H2
InChIKeyATAQVYMRYLLQPH-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178144
N-(2,4-dichlorophenyl)-2-isocyanoacetamide
CID 108814659
N-(2,4-dichlorophenyl)propanamide
CID 923083
1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 4667244
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750749
ethyl 4-(2,4-dichloroanilino)-3-hydroxybutanoate
CID 103232249
N'-butan-2-yl-N-(2,4-dichlorophenyl)oxamide
CID 108502714
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloroanilino) 3-sulfanylpropanoate?
The IUPAC name of (2,4-dichloroanilino) 3-sulfanylpropanoate (CID 88616478) is (2,4-dichloroanilino) 3-sulfanylpropanoate.
What is the SMILES notation for (2,4-dichloroanilino) 3-sulfanylpropanoate?
The canonical SMILES for (2,4-dichloroanilino) 3-sulfanylpropanoate is O=C(CCS)ONc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichloroanilino) 3-sulfanylpropanoate?
The InChIKey is ATAQVYMRYLLQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2S/c10-6-1-2-8(7(11)5-6)12-14-9(13)3-4-15/h1-2,5,12,15H,3-4H2.
What are the key properties of (2,4-dichloroanilino) 3-sulfanylpropanoate?
(2,4-dichloroanilino) 3-sulfanylpropanoate has a molecular weight of 266.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloroanilino) 3-sulfanylpropanoate is sourced from PubChem (CID 88616478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).