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

C8H12F3NO3S — CID 104594560

IUPAC2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)5-15-7(13)12-6-1-3-16(14)4-2-6/h6H,1-5H2,(H,12,13)
InChIKeyDBRDSRHOMYGFCK-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.19
Rot. Bonds2

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

2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate (PubChem CID 104594560) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
PubChem CID104594560
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)CC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)5-15-7(13)12-6-1-3-16(14)4-2-6/h6H,1-5H2,(H,12,13)
InChIKeyDBRDSRHOMYGFCK-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63716209
2,2,2-trifluoroethyl N-(1,1-dioxothian-4-yl)carbamate
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2,2,2-trifluoroethyl N-cyclopent-3-en-1-ylcarbamate
CID 115695448
2,2,2-trifluoroethyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 65173925
2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
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2,2,2-trifluoroethyl N-(3-hydroxycyclohexyl)carbamate
CID 61068490
2,2,2-trifluoroethyl N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamate
CID 65173974
2,2,2-trifluoroethyl N-(2-methyloxan-4-yl)carbamate
CID 103887484
2,2,2-trifluoroethyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 65168543
1-cyclopropyl-3-(1-oxothian-4-yl)urea
CID 104594564
(2R)-2-amino-4-methyl-N-(1-oxothian-4-yl)pentanamide
CID 104904016
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CID 104864648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate (CID 104594560) is 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate is O=C(NC1CCS(=O)CC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate?
The InChIKey is DBRDSRHOMYGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c9-8(10,11)5-15-7(13)12-6-1-3-16(14)4-2-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate?
2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate has a molecular weight of 259.25 g/mol, XLogP of 1.19, 2 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-(1-oxothian-4-yl)carbamate is sourced from PubChem (CID 104594560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).