[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C11H15F3N2O3S — CID 91617333

IUPAC[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=S)NCC(F)(F)F)CO1
InChIInChI=1S/C11H15F3N2O3S/c1-7(17)18-5-9-3-2-8(4-19-9)16-10(20)15-6-11(12,13)14/h2-3,8-9H,4-6H2,1H3,(H2,15,16,20)/t8-,9-/m1/s1
InChIKeyQMBSAKNFHZWNFU-RKDXNWHRSA-N
MW312.31 g/mol
LogP0.90
Rot. Bonds4

About [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91617333) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91617333
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=S)NCC(F)(F)F)CO1
InChIInChI=1S/C11H15F3N2O3S/c1-7(17)18-5-9-3-2-8(4-19-9)16-10(20)15-6-11(12,13)14/h2-3,8-9H,4-6H2,1H3,(H2,15,16,20)/t8-,9-/m1/s1
InChIKeyQMBSAKNFHZWNFU-RKDXNWHRSA-N
XLogP0.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91131254
[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91297093
[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate
CID 10867271
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3S)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11481302
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102001872

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91617333) is [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@@H](NC(=S)NCC(F)(F)F)CO1.
What is the InChIKey of [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is QMBSAKNFHZWNFU-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-7(17)18-5-9-3-2-8(4-19-9)16-10(20)15-6-11(12,13)14/h2-3,8-9H,4-6H2,1H3,(H2,15,16,20)/t8-,9-/m1/s1.
What are the key properties of [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 312.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).