2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate

C11H10Cl2F3NO2S — CID 56529170

IUPAC2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate
SMILESO=C(NCCSc1c(Cl)cccc1Cl)OCC(F)(F)F
InChIInChI=1S/C11H10Cl2F3NO2S/c12-7-2-1-3-8(13)9(7)20-5-4-17-10(18)19-6-11(14,15)16/h1-3H,4-6H2,(H,17,18)
InChIKeyJLWAXKKBAIXGAV-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.37
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate

2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate (PubChem CID 56529170) has the molecular formula C11H10Cl2F3NO2S and a molecular weight of 348.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate
PubChem CID56529170
Molecular FormulaC11H10Cl2F3NO2S
Molecular Weight348.17 g/mol
Exact Mass346.98
IUPAC Name2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate
SMILESO=C(NCCSc1c(Cl)cccc1Cl)OCC(F)(F)F
InChIInChI=1S/C11H10Cl2F3NO2S/c12-7-2-1-3-8(13)9(7)20-5-4-17-10(18)19-6-11(14,15)16/h1-3H,4-6H2,(H,17,18)
InChIKeyJLWAXKKBAIXGAV-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate (CID 56529170) is 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate is O=C(NCCSc1c(Cl)cccc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate?
The InChIKey is JLWAXKKBAIXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3NO2S/c12-7-2-1-3-8(13)9(7)20-5-4-17-10(18)19-6-11(14,15)16/h1-3H,4-6H2,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate has a molecular weight of 348.17 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(2,6-dichlorophenyl)sulfanylethyl]carbamate is sourced from PubChem (CID 56529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).