2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide

C11H12Cl3NO2S — CID 113244525

IUPAC2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESCC(CO)SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c1-6(4-16)18-5-11(17)15-10-3-8(13)7(12)2-9(10)14/h2-3,6,16H,4-5H2,1H3,(H,15,17)
InChIKeyASRPMJDWSJNJIP-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.70
Rot. Bonds5

About 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide

2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 113244525) has the molecular formula C11H12Cl3NO2S and a molecular weight of 328.65 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID113244525
Molecular FormulaC11H12Cl3NO2S
Molecular Weight328.65 g/mol
Exact Mass326.97
IUPAC Name2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESCC(CO)SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c1-6(4-16)18-5-11(17)15-10-3-8(13)7(12)2-9(10)14/h2-3,6,16H,4-5H2,1H3,(H,15,17)
InChIKeyASRPMJDWSJNJIP-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
2-(1-aminopropan-2-ylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66220583
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 66104139
2-(4-aminophenyl)sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 43298970
N-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetamide
CID 8771652
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
2-cyclopentylsulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 7825724
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 43299532
2-(3-methoxyphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 35040704

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide (CID 113244525) is 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide is CC(CO)SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is ASRPMJDWSJNJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2S/c1-6(4-16)18-5-11(17)15-10-3-8(13)7(12)2-9(10)14/h2-3,6,16H,4-5H2,1H3,(H,15,17).
What are the key properties of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 328.65 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 113244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).