6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

C15H19Cl2NO3S — CID 119219944

IUPAC6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3S/c16-12-6-5-11(13(17)8-12)9-22-10-14(19)18-7-3-1-2-4-15(20)21/h5-6,8H,1-4,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyXIRHFECBAGGZCL-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.99
Rot. Bonds10

About 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 119219944) has the molecular formula C15H19Cl2NO3S and a molecular weight of 364.29 g/mol. Its IUPAC name is 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID119219944
Molecular FormulaC15H19Cl2NO3S
Molecular Weight364.29 g/mol
Exact Mass363.05
IUPAC Name6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3S/c16-12-6-5-11(13(17)8-12)9-22-10-14(19)18-7-3-1-2-4-15(20)21/h5-6,8H,1-4,7,9-10H2,(H,18,19)(H,20,21)
InChIKeyXIRHFECBAGGZCL-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.99
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

methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
CID 134021321
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
CID 119431045
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 134026477
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 119219944) is 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is XIRHFECBAGGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3S/c16-12-6-5-11(13(17)8-12)9-22-10-14(19)18-7-3-1-2-4-15(20)21/h5-6,8H,1-4,7,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 364.29 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 119219944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).