N,N-bis(2H5)ethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide

• ChemBase ID: 177903
• Molecular Formular: C8H14ClNS2
• Molecular Mass: 223.78646
• Monoisotopic Mass: 223.02561913
• SMILES: C=C(CSC(=S)N(CC)CC)Cl
• Canonical SMILES: CCN(C(=S)SCC(=C)Cl)CC
• InChI: InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
• InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(^2H₅)ethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide
• IUPAC Traditional name: N,N-bis(^2H₅)ethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide
• Synonyms: N,N-(Diethyl-d10)carbamodithioic Acid 2-Chloro-2-propen-1-yl Ester; (Diethyl-d10)dithiocarbamic Acid 2-Chloroallyl Ester; (Diethyl-d10)carbamodithioic Acid 2-Chloro-2-propenyl Ester; 2-Chlorallyl (Diethyl-d10)dithiocarbamate; 2-Chloroallyl N,N-(Diethyl-d10)dithiocarbamate; 2-Chloroallyl (Diethyl-d10)dithiocarbamate; CDEC-d10; CP 4,742-d10; Chlorallyl (Diethyl-d10)dithiocarbamate; NSC 16085-d10; Thioallate-d10; Vegadex-d10; Sulfallate-d10

Database IDs

• PubChem SID: 164233813
• PubChem CID: 71752253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1027975
• LogD (pH = 7.4): 3.1027975
• Log P: 3.1027975
• Molar Refractivity: 63.7488 cm^3
• Polarizability: 24.71211 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S688982

Labelled Sulfallate (S688980). Sulfallate is a selective pre-planting or pre-emergence herbicide.

REFERENCES

• Bailey, W., et al.: Residue Rev., 10, 97 (1965)