2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

C15H13F3N2O3S — CID 134087800

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(Cc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H13F3N2O3S/c16-10(14(17)18)3-6-24-15-20-19-13(23-15)8-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7H,3-6,8H2
InChIKeySIEPPDXNZWJXLN-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.99
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 134087800) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID134087800
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(Cc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H13F3N2O3S/c16-10(14(17)18)3-6-24-15-20-19-13(23-15)8-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7H,3-6,8H2
InChIKeySIEPPDXNZWJXLN-UHFFFAOYSA-N
XLogP3.99
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 134092918
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170699
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 19811954
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40986664

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (CID 134087800) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is FC(F)=C(F)CCSc1nnc(Cc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is SIEPPDXNZWJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c16-10(14(17)18)3-6-24-15-20-19-13(23-15)8-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7H,3-6,8H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 358.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134087800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).