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

C14H11F3N2O2S3 — CID 134092918

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H11F3N2O2S3/c15-9(12(16)17)3-4-22-13-18-19-14(24-13)23-6-8-1-2-10-11(5-8)21-7-20-10/h1-2,5H,3-4,6-7H2
InChIKeyYBUNJDBUFRZDFA-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.12
Rot. Bonds7

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

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 134092918) has the molecular formula C14H11F3N2O2S3 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID134092918
Molecular FormulaC14H11F3N2O2S3
Molecular Weight392.45 g/mol
Exact Mass391.99
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H11F3N2O2S3/c15-9(12(16)17)3-4-22-13-18-19-14(24-13)23-6-8-1-2-10-11(5-8)21-7-20-10/h1-2,5H,3-4,6-7H2
InChIKeyYBUNJDBUFRZDFA-UHFFFAOYSA-N
XLogP5.12
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134087800
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine
CID 17463397
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4976765
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170699
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18101447
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 134092918) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is FC(F)=C(F)CCSc1nnc(SCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is YBUNJDBUFRZDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S3/c15-9(12(16)17)3-4-22-13-18-19-14(24-13)23-6-8-1-2-10-11(5-8)21-7-20-10/h1-2,5H,3-4,6-7H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 392.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 134092918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).