2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide

C8H10Cl6N2O2S — CID 23579838

IUPAC2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide
SMILESO=C(NCCSCCNC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl6N2O2S/c9-7(10,11)5(17)15-1-3-19-4-2-16-6(18)8(12,13)14/h1-4H2,(H,15,17)(H,16,18)
InChIKeyKJMCRCUYOKLCHX-UHFFFAOYSA-N
MW410.97 g/mol
LogP2.69
Rot. Bonds6

About 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide

2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide (PubChem CID 23579838) has the molecular formula C8H10Cl6N2O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide
PubChem CID23579838
Molecular FormulaC8H10Cl6N2O2S
Molecular Weight410.97 g/mol
Exact Mass407.86
IUPAC Name2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide
SMILESO=C(NCCSCCNC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl6N2O2S/c9-7(10,11)5(17)15-1-3-19-4-2-16-6(18)8(12,13)14/h1-4H2,(H,15,17)(H,16,18)
InChIKeyKJMCRCUYOKLCHX-UHFFFAOYSA-N
XLogP2.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-(2-methoxyethyl)acetamide
CID 4248140
2,2,2-trichloro-N-(5-hydroxypentyl)acetamide
CID 110839292
2-[(2,2,2-trichloroacetyl)amino]ethyl 2,2,2-trichloroacetate
CID 2726052
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
N-[2-(aminomethylsulfanyl)ethyl]-2,2-dimethylpropanamide
CID 167237901
2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
CID 5084928
2,2,2-trichloro-N-[2-hydroxy-3-[(2,2,2-trichloroacetyl)amino]propyl]acetamide
CID 10937789
(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid
CID 134870395
2,2,2-trichloro-N-(3-ethenoxypropyl)acetamide
CID 87995485
2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
CID 82820736
2,2,2-trichloro-N-(2-chloroacetyl)acetamide
CID 154016680
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide (CID 23579838) is 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide is O=C(NCCSCCNC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide?
The InChIKey is KJMCRCUYOKLCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl6N2O2S/c9-7(10,11)5(17)15-1-3-19-4-2-16-6(18)8(12,13)14/h1-4H2,(H,15,17)(H,16,18).
What are the key properties of 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide?
2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide has a molecular weight of 410.97 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 23579838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).