2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole

C13H8BrClN2OS — CID 80617745

IUPAC2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole
SMILESClCc1nnc(Oc2ccc3ccccc3c2Br)s1
InChIInChI=1S/C13H8BrClN2OS/c14-12-9-4-2-1-3-8(9)5-6-10(12)18-13-17-16-11(7-15)19-13/h1-6H,7H2
InChIKeyWDFMFTPVRGNZTP-UHFFFAOYSA-N
MW355.64 g/mol
LogP4.98
Rot. Bonds3

About 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole

2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 80617745) has the molecular formula C13H8BrClN2OS and a molecular weight of 355.64 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID80617745
Molecular FormulaC13H8BrClN2OS
Molecular Weight355.64 g/mol
Exact Mass353.92
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole
SMILESClCc1nnc(Oc2ccc3ccccc3c2Br)s1
InChIInChI=1S/C13H8BrClN2OS/c14-12-9-4-2-1-3-8(9)5-6-10(12)18-13-17-16-11(7-15)19-13/h1-6H,7H2
InChIKeyWDFMFTPVRGNZTP-UHFFFAOYSA-N
XLogP4.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole (CID 80617745) is 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole is ClCc1nnc(Oc2ccc3ccccc3c2Br)s1.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is WDFMFTPVRGNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2OS/c14-12-9-4-2-1-3-8(9)5-6-10(12)18-13-17-16-11(7-15)19-13/h1-6H,7H2.
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole?
2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 355.64 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80617745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).