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

C17H15BrN2OS — CID 51923748

IUPAC2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Sc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C17H15BrN2OS/c1-11-4-3-5-13(10-11)17-20-19-16(21-17)12(2)22-15-8-6-14(18)7-9-15/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyZSYZSMVIBISKEE-LBPRGKRZSA-N
MW375.29 g/mol
LogP5.66
Rot. Bonds4

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

2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 51923748) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID51923748
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Sc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C17H15BrN2OS/c1-11-4-3-5-13(10-11)17-20-19-16(21-17)12(2)22-15-8-6-14(18)7-9-15/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyZSYZSMVIBISKEE-LBPRGKRZSA-N
XLogP5.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 24670728
2-(3-methylphenyl)-5-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41137680
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 54593869
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9171034
2-phenyl-5-[1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 24633519
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
2-[1-[1-(4-bromophenyl)imidazol-2-yl]sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 24606080

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 51923748) is 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)Sc3ccc(Br)cc3)o2)c1.
What is the InChIKey of 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is ZSYZSMVIBISKEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-11-4-3-5-13(10-11)17-20-19-16(21-17)12(2)22-15-8-6-14(18)7-9-15/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 375.29 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51923748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).