2,2,2-trifluoroethyl N,N-diethylcarbamodithioate

C7H12F3NS2 — CID 162161730

IUPAC2,2,2-trifluoroethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(F)(F)F
InChIInChI=1S/C7H12F3NS2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyZMOOALDDLNYLNS-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.91
Rot. Bonds3

About 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate

2,2,2-trifluoroethyl N,N-diethylcarbamodithioate (PubChem CID 162161730) has the molecular formula C7H12F3NS2 and a molecular weight of 231.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N,N-diethylcarbamodithioate
PubChem CID162161730
Molecular FormulaC7H12F3NS2
Molecular Weight231.31 g/mol
Exact Mass231.04
IUPAC Name2,2,2-trifluoroethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(F)(F)F
InChIInChI=1S/C7H12F3NS2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3
InChIKeyZMOOALDDLNYLNS-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate (CID 162161730) is 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate?
The InChIKey is ZMOOALDDLNYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS2/c1-3-11(4-2)6(12)13-5-7(8,9)10/h3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate?
2,2,2-trifluoroethyl N,N-diethylcarbamodithioate has a molecular weight of 231.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 162161730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).