2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C19H17BrN2O2S3 — CID 40854482

IUPAC2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1
InChIInChI=1S/C19H17BrN2O2S3/c1-2-25-18-21-22-19(27-18)26-11-14-9-15(20)8-13-10-23-17(24-16(13)14)12-6-4-3-5-7-12/h3-9,17H,2,10-11H2,1H3/t17-/m0/s1
InChIKeyZQIILRGAMLQZCO-KRWDZBQOSA-N
MW481.46 g/mol
LogP6.31
Rot. Bonds6

About 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 40854482) has the molecular formula C19H17BrN2O2S3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID40854482
Molecular FormulaC19H17BrN2O2S3
Molecular Weight481.46 g/mol
Exact Mass479.96
IUPAC Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1
InChIInChI=1S/C19H17BrN2O2S3/c1-2-25-18-21-22-19(27-18)26-11-14-9-15(20)8-13-10-23-17(24-16(13)14)12-6-4-3-5-7-12/h3-9,17H,2,10-11H2,1H3/t17-/m0/s1
InChIKeyZQIILRGAMLQZCO-KRWDZBQOSA-N
XLogP6.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 40854482) is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1.
What is the InChIKey of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is ZQIILRGAMLQZCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17BrN2O2S3/c1-2-25-18-21-22-19(27-18)26-11-14-9-15(20)8-13-10-23-17(24-16(13)14)12-6-4-3-5-7-12/h3-9,17H,2,10-11H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 481.46 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 40854482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).