2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate

C9H11F3N2O2S2 — CID 56826240

IUPAC2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate
SMILESCc1csc(SCCNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S2/c1-6-4-18-8(14-6)17-3-2-13-7(15)16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,15)
InChIKeyARHMKSPHUPTFGW-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.83
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate (PubChem CID 56826240) has the molecular formula C9H11F3N2O2S2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate
PubChem CID56826240
Molecular FormulaC9H11F3N2O2S2
Molecular Weight300.33 g/mol
Exact Mass300.02
IUPAC Name2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate
SMILESCc1csc(SCCNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S2/c1-6-4-18-8(14-6)17-3-2-13-7(15)16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,15)
InChIKeyARHMKSPHUPTFGW-UHFFFAOYSA-N
XLogP2.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate (CID 56826240) is 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate is Cc1csc(SCCNC(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate?
The InChIKey is ARHMKSPHUPTFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S2/c1-6-4-18-8(14-6)17-3-2-13-7(15)16-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,15).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate has a molecular weight of 300.33 g/mol, XLogP of 2.83, 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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56826240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).