2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole

C11H11BrN2S — CID 63384132

IUPAC2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
SMILESCc1cccc(CCc2nnc(Br)s2)c1
InChIInChI=1S/C11H11BrN2S/c1-8-3-2-4-9(7-8)5-6-10-13-14-11(12)15-10/h2-4,7H,5-6H2,1H3
InChIKeyBSBNURQRYPBNBP-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.39
Rot. Bonds3

About 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole

2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole (PubChem CID 63384132) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
PubChem CID63384132
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
SMILESCc1cccc(CCc2nnc(Br)s2)c1
InChIInChI=1S/C11H11BrN2S/c1-8-3-2-4-9(7-8)5-6-10-13-14-11(12)15-10/h2-4,7H,5-6H2,1H3
InChIKeyBSBNURQRYPBNBP-UHFFFAOYSA-N
XLogP3.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63386259
1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 147109926
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-(3-bromothiophen-2-yl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62314813
2-(3-methylphenyl)ethanolate
CID 142208639
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
CID 123837284
N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260764
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62365336
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole (CID 63384132) is 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole is Cc1cccc(CCc2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole?
The InChIKey is BSBNURQRYPBNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-8-3-2-4-9(7-8)5-6-10-13-14-11(12)15-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole?
2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole has a molecular weight of 283.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 63384132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).