pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane

C13H14F5NOS — CID 101410683

IUPACpentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane
SMILESCC(/C=C/S(F)(F)(F)(F)F)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C13H14F5NOS/c1-10(7-8-21(14,15,16,17)18)13-9-12(19-20-13)11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+
InChIKeyMRZNVYXRZZQNLJ-BQYQJAHWSA-N
MW327.32 g/mol
LogP5.63
Rot. Bonds4

About pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane

pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane (PubChem CID 101410683) has the molecular formula C13H14F5NOS and a molecular weight of 327.32 g/mol. Its IUPAC name is pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane
PubChem CID101410683
Molecular FormulaC13H14F5NOS
Molecular Weight327.32 g/mol
Exact Mass327.07
IUPAC Namepentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane
SMILESCC(/C=C/S(F)(F)(F)(F)F)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C13H14F5NOS/c1-10(7-8-21(14,15,16,17)18)13-9-12(19-20-13)11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+
InChIKeyMRZNVYXRZZQNLJ-BQYQJAHWSA-N
XLogP5.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668475
(1R)-1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668474
(2S)-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]pentan-1-ol
CID 101229843
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
(1S)-1-phenyl-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 11471142
N-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methylidene]hydroxylamine
CID 134862944
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
(2R)-2-methyl-1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]butane-1,4-dione
CID 124714563
(2R)-2-methyl-1,4-bis[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]butane-1,4-dione
CID 7373147
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
3-methyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43353871
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 93177696

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane (CID 101410683) is pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane is CC(/C=C/S(F)(F)(F)(F)F)C1CC(c2ccccc2)=NO1.
What is the InChIKey of pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane?
The InChIKey is MRZNVYXRZZQNLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14F5NOS/c1-10(7-8-21(14,15,16,17)18)13-9-12(19-20-13)11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+.
What are the key properties of pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane?
pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane has a molecular weight of 327.32 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[(E)-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)but-1-enyl]-λ6-sulfane is sourced from PubChem (CID 101410683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).