2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

C11H9F3N2S4 — CID 23035397

IUPAC2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2cccs2)s1
InChIInChI=1S/C11H9F3N2S4/c12-8(9(13)14)3-5-18-10-15-16-11(20-10)19-6-7-2-1-4-17-7/h1-2,4H,3,5-6H2
InChIKeyBQTNSGCDAIFAJD-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.45
Rot. Bonds7

About 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 23035397) has the molecular formula C11H9F3N2S4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID23035397
Molecular FormulaC11H9F3N2S4
Molecular Weight354.47 g/mol
Exact Mass353.96
IUPAC Name2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2cccs2)s1
InChIInChI=1S/C11H9F3N2S4/c12-8(9(13)14)3-5-18-10-15-16-11(20-10)19-6-7-2-1-4-17-7/h1-2,4H,3,5-6H2
InChIKeyBQTNSGCDAIFAJD-UHFFFAOYSA-N
XLogP5.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 23035397) is 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is FC(F)=C(F)CCSc1nnc(SCc2cccs2)s1.
What is the InChIKey of 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is BQTNSGCDAIFAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S4/c12-8(9(13)14)3-5-18-10-15-16-11(20-10)19-6-7-2-1-4-17-7/h1-2,4H,3,5-6H2.
What are the key properties of 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 354.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 23035397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).