2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole

C12H11BrN2OS — CID 56734291

IUPAC2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESC=C(C)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H11BrN2OS/c1-8(2)7-17-12-15-14-11(16-12)9-5-3-4-6-10(9)13/h3-6H,1,7H2,2H3
InChIKeyMFCQXBPTBCDJBN-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.17
Rot. Bonds4

About 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole

2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 56734291) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID56734291
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESC=C(C)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H11BrN2OS/c1-8(2)7-17-12-15-14-11(16-12)9-5-3-4-6-10(9)13/h3-6H,1,7H2,2H3
InChIKeyMFCQXBPTBCDJBN-UHFFFAOYSA-N
XLogP4.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 99139286
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7500473
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571112
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258743
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3882917
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24571115
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31101446
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 3960712

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole (CID 56734291) is 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole is C=C(C)CSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is MFCQXBPTBCDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8(2)7-17-12-15-14-11(16-12)9-5-3-4-6-10(9)13/h3-6H,1,7H2,2H3.
What are the key properties of 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 311.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).