2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C16H13BrN2OS — CID 1309344

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-6-13(7-3-11)15-18-19-16(20-15)21-10-12-4-8-14(17)9-5-12/h2-9H,10H2,1H3
InChIKeyCFGSDFDMIMSHSF-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.10
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 1309344) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID1309344
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-6-13(7-3-11)15-18-19-16(20-15)21-10-12-4-8-14(17)9-5-12/h2-9H,10H2,1H3
InChIKeyCFGSDFDMIMSHSF-UHFFFAOYSA-N
XLogP5.10
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 24521262
2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30657321
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 68663686
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29338368

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 1309344) is 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CFGSDFDMIMSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-11-2-6-13(7-3-11)15-18-19-16(20-15)21-10-12-4-8-14(17)9-5-12/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 361.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).