2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid

C13H14Cl3NO4S — CID 54145321

IUPAC2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)SC(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl3NO4S/c1-6(2)22-12(13(19)20)17-10(18)5-21-11-8(15)3-7(14)4-9(11)16/h3-4,6,12H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODYWQLHDYGNSEX-UHFFFAOYSA-N
MW386.68 g/mol
LogP3.69
Rot. Bonds7

About 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid

2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid (PubChem CID 54145321) has the molecular formula C13H14Cl3NO4S and a molecular weight of 386.68 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid
PubChem CID54145321
Molecular FormulaC13H14Cl3NO4S
Molecular Weight386.68 g/mol
Exact Mass384.97
IUPAC Name2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)SC(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl3NO4S/c1-6(2)22-12(13(19)20)17-10(18)5-21-11-8(15)3-7(14)4-9(11)16/h3-4,6,12H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODYWQLHDYGNSEX-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
CID 131860957
3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
2-(2-bromo-4,6-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 17095318
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
2-(2-acetyl-4,6-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7640031
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide
CID 99641045
2-[2-(2-aminobutyl)-4,6-dichlorophenoxy]-N-propan-2-ylacetamide
CID 60907916
2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43515791
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61486830
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
N-[(2S)-1-aminopropan-2-yl]-2-(3,5-dichlorophenoxy)acetamide;hydrochloride
CID 120506340

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid (CID 54145321) is 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid is CC(C)SC(NC(=O)COc1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid?
The InChIKey is ODYWQLHDYGNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4S/c1-6(2)22-12(13(19)20)17-10(18)5-21-11-8(15)3-7(14)4-9(11)16/h3-4,6,12H,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid?
2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid has a molecular weight of 386.68 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 54145321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).