1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole

C10H10F6N8S2 — CID 76879680

IUPAC1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
SMILESFC(F)(F)Cn1nnnc1SCC=CCSc1nnnn1CC(F)(F)F
InChIInChI=1S/C10H10F6N8S2/c11-9(12,13)5-23-7(17-19-21-23)25-3-1-2-4-26-8-18-20-22-24(8)6-10(14,15)16/h1-2H,3-6H2
InChIKeyUNOTZWJQCKQSTR-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.22
Rot. Bonds8

About 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole

1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole (PubChem CID 76879680) has the molecular formula C10H10F6N8S2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
PubChem CID76879680
Molecular FormulaC10H10F6N8S2
Molecular Weight420.37 g/mol
Exact Mass420.04
IUPAC Name1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
SMILESFC(F)(F)Cn1nnnc1SCC=CCSc1nnnn1CC(F)(F)F
InChIInChI=1S/C10H10F6N8S2/c11-9(12,13)5-23-7(17-19-21-23)25-3-1-2-4-26-8-18-20-22-24(8)6-10(14,15)16/h1-2H,3-6H2
InChIKeyUNOTZWJQCKQSTR-UHFFFAOYSA-N
XLogP2.22
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole (CID 76879680) is 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole is FC(F)(F)Cn1nnnc1SCC=CCSc1nnnn1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole?
The InChIKey is UNOTZWJQCKQSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6N8S2/c11-9(12,13)5-23-7(17-19-21-23)25-3-1-2-4-26-8-18-20-22-24(8)6-10(14,15)16/h1-2H,3-6H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole?
1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole has a molecular weight of 420.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole is sourced from PubChem (CID 76879680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).