2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate

C8H12F3NO4S — CID 65173289

IUPAC2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)12-6-1-3-17(14,15)4-2-6/h6H,1-5H2,(H,12,13)
InChIKeyQJFGANFJURVJMR-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.85
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate

2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate (PubChem CID 65173289) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
PubChem CID65173289
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)12-6-1-3-17(14,15)4-2-6/h6H,1-5H2,(H,12,13)
InChIKeyQJFGANFJURVJMR-UHFFFAOYSA-N
XLogP0.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate (CID 65173289) is 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate is O=C(NC1CCS(=O)(=O)CC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate?
The InChIKey is QJFGANFJURVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)12-6-1-3-17(14,15)4-2-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate?
2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate has a molecular weight of 275.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate is sourced from PubChem (CID 65173289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).