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

C10H11F3N2OS2 — CID 54538331

IUPAC3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate
SMILESCc1nc(NC(=S)SCCC(F)=C(F)F)oc1C
InChIInChI=1S/C10H11F3N2OS2/c1-5-6(2)16-9(14-5)15-10(17)18-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,17)
InChIKeyZBIZFWZPLXPGCC-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.19
Rot. Bonds4

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

3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate (PubChem CID 54538331) has the molecular formula C10H11F3N2OS2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate
PubChem CID54538331
Molecular FormulaC10H11F3N2OS2
Molecular Weight296.34 g/mol
Exact Mass296.03
IUPAC Name3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate
SMILESCc1nc(NC(=S)SCCC(F)=C(F)F)oc1C
InChIInChI=1S/C10H11F3N2OS2/c1-5-6(2)16-9(14-5)15-10(17)18-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,17)
InChIKeyZBIZFWZPLXPGCC-UHFFFAOYSA-N
XLogP4.19
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
CID 88639598
carbamothioic S-acid;O-(3,4,4-trifluorobut-3-enyl) N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamothioate
CID 88639597

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate (CID 54538331) is 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate is Cc1nc(NC(=S)SCCC(F)=C(F)F)oc1C.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate?
The InChIKey is ZBIZFWZPLXPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS2/c1-5-6(2)16-9(14-5)15-10(17)18-4-3-7(11)8(12)13/h3-4H2,1-2H3,(H,14,15,17).
What are the key properties of 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate?
3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate has a molecular weight of 296.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate is sourced from PubChem (CID 54538331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).