3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid

C12H13Cl2NO3S — CID 43241674

IUPAC3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c13-8-2-1-3-9(14)12(8)15-10(16)4-6-19-7-5-11(17)18/h1-3H,4-7H2,(H,15,16)(H,17,18)
InChIKeyULHVOSNDKZYNLX-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.53
Rot. Bonds7

About 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid

3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 43241674) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID43241674
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c13-8-2-1-3-9(14)12(8)15-10(16)4-6-19-7-5-11(17)18/h1-3H,4-7H2,(H,15,16)(H,17,18)
InChIKeyULHVOSNDKZYNLX-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
3-(2-aminophenyl)sulfanyl-N-(2,6-dichlorophenyl)propanamide
CID 43248841
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-[carboxymethyl-[2-(2,6-dichloroanilino)-2-oxoethyl]amino]acetic acid
CID 63646991
3-(2-chlorophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 51058277

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid (CID 43241674) is 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid is O=C(O)CCSCCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is ULHVOSNDKZYNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c13-8-2-1-3-9(14)12(8)15-10(16)4-6-19-7-5-11(17)18/h1-3H,4-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 322.21 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 43241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).