2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole

C17H13BrN2O2S2 — CID 41136813

IUPAC2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESBrc1cc2c(c(CSc3nncs3)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C17H13BrN2O2S2/c18-14-6-12-8-21-16(11-4-2-1-3-5-11)22-15(12)13(7-14)9-23-17-20-19-10-24-17/h1-7,10,16H,8-9H2/t16-/m0/s1
InChIKeyDDYNPIJRONWAGE-INIZCTEOSA-N
MW421.34 g/mol
LogP5.20
Rot. Bonds4

About 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole

2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 41136813) has the molecular formula C17H13BrN2O2S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID41136813
Molecular FormulaC17H13BrN2O2S2
Molecular Weight421.34 g/mol
Exact Mass419.96
IUPAC Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESBrc1cc2c(c(CSc3nncs3)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C17H13BrN2O2S2/c18-14-6-12-8-21-16(11-4-2-1-3-5-11)22-15(12)13(7-14)9-23-17-20-19-10-24-17/h1-7,10,16H,8-9H2/t16-/m0/s1
InChIKeyDDYNPIJRONWAGE-INIZCTEOSA-N
XLogP5.20
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 41136813) is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole is Brc1cc2c(c(CSc3nncs3)c1)O[C@@H](c1ccccc1)OC2.
What is the InChIKey of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is DDYNPIJRONWAGE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrN2O2S2/c18-14-6-12-8-21-16(11-4-2-1-3-5-11)22-15(12)13(7-14)9-23-17-20-19-10-24-17/h1-7,10,16H,8-9H2/t16-/m0/s1.
What are the key properties of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 421.34 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 41136813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).