(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate

C7H11Cl3N2OS2 — CID 3490047

IUPAC(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate
SMILESCC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3N2OS2/c1-4(13)11-5(7(8,9)10)15-6(14)12(2)3/h5H,1-3H3,(H,11,13)
InChIKeyDFTATZQBDBNHLQ-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.40
Rot. Bonds2

About (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate

(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate (PubChem CID 3490047) has the molecular formula C7H11Cl3N2OS2 and a molecular weight of 309.67 g/mol. Its IUPAC name is (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate
PubChem CID3490047
Molecular FormulaC7H11Cl3N2OS2
Molecular Weight309.67 g/mol
Exact Mass307.94
IUPAC Name(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate
SMILESCC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3N2OS2/c1-4(13)11-5(7(8,9)10)15-6(14)12(2)3/h5H,1-3H3,(H,11,13)
InChIKeyDFTATZQBDBNHLQ-UHFFFAOYSA-N
XLogP2.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.40
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate (CID 3490047) is (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate is CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate?
The InChIKey is DFTATZQBDBNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3N2OS2/c1-4(13)11-5(7(8,9)10)15-6(14)12(2)3/h5H,1-3H3,(H,11,13).
What are the key properties of (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate?
(1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate has a molecular weight of 309.67 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3490047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).