2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate

C8H9F3N2O2S2 — CID 56785116

IUPAC2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSc1nccs1)OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S2/c9-8(10,11)5-15-6(14)12-1-3-16-7-13-2-4-17-7/h2,4H,1,3,5H2,(H,12,14)
InChIKeyRKSWKIDOMIRLIG-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.52
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate (PubChem CID 56785116) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
PubChem CID56785116
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Name2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSc1nccs1)OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S2/c9-8(10,11)5-15-6(14)12-1-3-16-7-13-2-4-17-7/h2,4H,1,3,5H2,(H,12,14)
InChIKeyRKSWKIDOMIRLIG-UHFFFAOYSA-N
XLogP2.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate (CID 56785116) is 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate is O=C(NCCSc1nccs1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The InChIKey is RKSWKIDOMIRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c9-8(10,11)5-15-6(14)12-1-3-16-7-13-2-4-17-7/h2,4H,1,3,5H2,(H,12,14).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate has a molecular weight of 286.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 56785116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).