2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate

C6H10F3NO2S — CID 62779853

IUPAC2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate
SMILESCSCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13-3-2-10-5(11)12-4-6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyTWOXSPREKKSQLX-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.64
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate

2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate (PubChem CID 62779853) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate
PubChem CID62779853
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate
SMILESCSCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13-3-2-10-5(11)12-4-6(7,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyTWOXSPREKKSQLX-UHFFFAOYSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.64
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-methylsulfanylethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate (CID 62779853) is 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate is CSCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate?
The InChIKey is TWOXSPREKKSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-13-3-2-10-5(11)12-4-6(7,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate?
2,2,2-trifluoroethyl N-(2-methylsulfanylethyl)carbamate has a molecular weight of 217.21 g/mol, XLogP of 1.64, 4 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-methylsulfanylethyl)carbamate is sourced from PubChem (CID 62779853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).