3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

C7H9BF3N2S2- — CID 106747068

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nc(CC)ns1)[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2S2/c1-3-6-12-7(15-13-6)14-4-5(2)8(9,10)11/h2-4H2,1H3/q-1
InChIKeyAPRIDJONKPMGPX-UHFFFAOYSA-N
MW253.10 g/mol
LogP3.14
Rot. Bonds5

About 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747068) has the molecular formula C7H9BF3N2S2- and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106747068
Molecular FormulaC7H9BF3N2S2-
Molecular Weight253.10 g/mol
Exact Mass253.03
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nc(CC)ns1)[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2S2/c1-3-6-12-7(15-13-6)14-4-5(2)8(9,10)11/h2-4H2,1H3/q-1
InChIKeyAPRIDJONKPMGPX-UHFFFAOYSA-N
XLogP3.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (CID 106747068) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is C=C(CSc1nc(CC)ns1)[B-](F)(F)F.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is APRIDJONKPMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2S2/c1-3-6-12-7(15-13-6)14-4-5(2)8(9,10)11/h2-4H2,1H3/q-1.
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 253.10 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).