2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole

C10H8BrClN2OS — CID 83133606

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
SMILESCc1cc(OCc2nnc(Cl)s2)ccc1Br
InChIInChI=1S/C10H8BrClN2OS/c1-6-4-7(2-3-8(6)11)15-5-9-13-14-10(12)16-9/h2-4H,5H2,1H3
InChIKeyNNPNAVQIQZGEDA-UHFFFAOYSA-N
MW319.61 g/mol
LogP3.84
Rot. Bonds3

About 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole

2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole (PubChem CID 83133606) has the molecular formula C10H8BrClN2OS and a molecular weight of 319.61 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
PubChem CID83133606
Molecular FormulaC10H8BrClN2OS
Molecular Weight319.61 g/mol
Exact Mass317.92
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
SMILESCc1cc(OCc2nnc(Cl)s2)ccc1Br
InChIInChI=1S/C10H8BrClN2OS/c1-6-4-7(2-3-8(6)11)15-5-9-13-14-10(12)16-9/h2-4H,5H2,1H3
InChIKeyNNPNAVQIQZGEDA-UHFFFAOYSA-N
XLogP3.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole
CID 80611604
2-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazole
CID 115318324
2-chloro-5-(naphthalen-2-yloxymethyl)-1,3,4-thiadiazole
CID 80609998
1-bromo-4-[(4-chlorophenyl)methoxy]-2-methylbenzene
CID 83133451
2-chloro-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3,4-thiadiazole
CID 80606126
1-bromo-4-[(2,6-dichlorophenyl)methoxy]-2-methylbenzene
CID 83133201
3-[(4-bromo-3-methylphenoxy)methyl]-2,6-dichloropyridine
CID 106994644
2-[(2-bromo-4-fluorophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80611882
1-bromo-4-[(2-chloro-4-methylphenyl)methoxy]-2-methylbenzene
CID 106863672
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 83134665
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178715
[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 83134197

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole (CID 83133606) is 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole is Cc1cc(OCc2nnc(Cl)s2)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The InChIKey is NNPNAVQIQZGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2OS/c1-6-4-7(2-3-8(6)11)15-5-9-13-14-10(12)16-9/h2-4H,5H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole has a molecular weight of 319.61 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 83133606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).