S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate

C11H9Cl4NO2S — CID 46890005

IUPACS-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate
SMILESCC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl4NO2S/c1-6(17)19-10(11(13,14)15)16-9(18)7-2-4-8(12)5-3-7/h2-5,10H,1H3,(H,16,18)
InChIKeySSONTNYBPYRIPQ-UHFFFAOYSA-N
MW361.08 g/mol
LogP4.05
Rot. Bonds3

About S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate

S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate (PubChem CID 46890005) has the molecular formula C11H9Cl4NO2S and a molecular weight of 361.08 g/mol. Its IUPAC name is S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate
PubChem CID46890005
Molecular FormulaC11H9Cl4NO2S
Molecular Weight361.08 g/mol
Exact Mass358.91
IUPAC NameS-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate
SMILESCC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl4NO2S/c1-6(17)19-10(11(13,14)15)16-9(18)7-2-4-8(12)5-3-7/h2-5,10H,1H3,(H,16,18)
InChIKeySSONTNYBPYRIPQ-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-chlorobenzamide
CID 346668
N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 3277297
Benzamide, 4-chloro-N-methyl-
CID 101339
(4-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 587190
3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805617
4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805620
2-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805621
3-chloro-N-tetrahydro-3-thiophenylbenzamide
CID 2805655
4-Chloro-N-(1-methylethyl)benzamide
CID 24045
Benzamide, N-(2-aminoethyl)-4-chloro-, hydrochloride (1:1)
CID 5702251
(2,4-Dichlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804978
4-chloro-N-(2-oxothiolan-3-yl)benzamide
CID 2769118

Frequently Asked Questions

What is the IUPAC name of S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate (CID 46890005) is S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate is CC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate?
The InChIKey is SSONTNYBPYRIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl4NO2S/c1-6(17)19-10(11(13,14)15)16-9(18)7-2-4-8(12)5-3-7/h2-5,10H,1H3,(H,16,18).
What are the key properties of S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate?
S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate has a molecular weight of 361.08 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 46890005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).