3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol

C11H13BrN2O3S — CID 66138602

IUPAC3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C11H13BrN2O3S/c1-7(4-5-15)18-6-10-13-14-11(17-10)8-2-3-9(12)16-8/h2-3,7,15H,4-6H2,1H3
InChIKeyLNSFYSNXBDEERX-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.10
Rot. Bonds6

About 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol

3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol (PubChem CID 66138602) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol
PubChem CID66138602
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C11H13BrN2O3S/c1-7(4-5-15)18-6-10-13-14-11(17-10)8-2-3-9(12)16-8/h2-3,7,15H,4-6H2,1H3
InChIKeyLNSFYSNXBDEERX-UHFFFAOYSA-N
XLogP3.10
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol (CID 66138602) is 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol is CC(CCO)SCc1nnc(-c2ccc(Br)o2)o1.
What is the InChIKey of 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol?
The InChIKey is LNSFYSNXBDEERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-7(4-5-15)18-6-10-13-14-11(17-10)8-2-3-9(12)16-8/h2-3,7,15H,4-6H2,1H3.
What are the key properties of 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol?
3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol has a molecular weight of 333.21 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).