ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate

C7H12F3NOS — CID 154281826

IUPACethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate
SMILES[H]/N=C(/CCSCC(F)(F)F)OCC
InChIInChI=1S/C7H12F3NOS/c1-2-12-6(11)3-4-13-5-7(8,9)10/h11H,2-5H2,1H3/b11-6-
InChIKeyFWUVADDHDKMUJW-WDZFZDKYSA-N
MW215.24 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate

ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate (PubChem CID 154281826) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate
PubChem CID154281826
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Nameethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate
SMILES[H]/N=C(/CCSCC(F)(F)F)OCC
InChIInChI=1S/C7H12F3NOS/c1-2-12-6(11)3-4-13-5-7(8,9)10/h11H,2-5H2,1H3/b11-6-
InChIKeyFWUVADDHDKMUJW-WDZFZDKYSA-N
XLogP2.69
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(difluoromethylsulfanyl)ethanimidate
CID 53719567
Ethyl 2-(difluoromethylsulfanyl)ethanimidate;hydrochloride
CID 85647413
Ethyl 3-ethylsulfanylpropanimidate
CID 86200561
Ethyl 2-(2,2,2-trifluoroethylsulfanyl)ethanimidate
CID 21816789
Ethyl 2-propylsulfanylethanimidate
CID 65128997

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate (CID 154281826) is ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate is [H]/N=C(/CCSCC(F)(F)F)OCC.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate?
The InChIKey is FWUVADDHDKMUJW-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-2-12-6(11)3-4-13-5-7(8,9)10/h11H,2-5H2,1H3/b11-6-.
What are the key properties of ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate?
ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate has a molecular weight of 215.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethylsulfanyl)propanimidate is sourced from PubChem (CID 154281826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).