2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole

C12H11BrN2OS — CID 64622401

IUPAC2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole
SMILESBrc1nnc(Oc2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C12H11BrN2OS/c13-11-14-15-12(17-11)16-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
InChIKeyKPTIMIXCIBBGCO-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.97
Rot. Bonds2

About 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole

2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole (PubChem CID 64622401) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole
PubChem CID64622401
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole
SMILESBrc1nnc(Oc2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C12H11BrN2OS/c13-11-14-15-12(17-11)16-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
InChIKeyKPTIMIXCIBBGCO-UHFFFAOYSA-N
XLogP3.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole (CID 64622401) is 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole is Brc1nnc(Oc2ccc3c(c2)CCCC3)s1.
What is the InChIKey of 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole?
The InChIKey is KPTIMIXCIBBGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-11-14-15-12(17-11)16-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2.
What are the key properties of 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole?
2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole has a molecular weight of 311.20 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64622401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).