O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate

C10H11F3N2O2S — CID 88639598

IUPACO-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
SMILESCc1nc(NC(=S)OCCC(F)=C(F)F)oc1C
InChIInChI=1S/C10H11F3N2O2S/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,18)
InChIKeyAJXUUZMPEPAPAA-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.47
Rot. Bonds4

About O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate

O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate (PubChem CID 88639598) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate.

Molecular Properties

Compound NameO-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
PubChem CID88639598
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC NameO-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
SMILESCc1nc(NC(=S)OCCC(F)=C(F)F)oc1C
InChIInChI=1S/C10H11F3N2O2S/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,18)
InChIKeyAJXUUZMPEPAPAA-UHFFFAOYSA-N
XLogP3.47
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The IUPAC name of O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate (CID 88639598) is O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate.
What is the SMILES notation for O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The canonical SMILES for O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate is Cc1nc(NC(=S)OCCC(F)=C(F)F)oc1C.
What is the InChIKey of O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
The InChIKey is AJXUUZMPEPAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-5-6(2)17-9(14-5)15-10(18)16-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,18).
What are the key properties of O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate?
O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate has a molecular weight of 280.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate is sourced from PubChem (CID 88639598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).