2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

C12H13BrN2OS — CID 97224798

IUPAC2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CS[C@H](C)c2ccccc2Br)o1
InChIInChI=1S/C12H13BrN2OS/c1-8(10-5-3-4-6-11(10)13)17-7-12-15-14-9(2)16-12/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJCMOKHYEVJKCKN-MRVPVSSYSA-N
MW313.22 g/mol
LogP4.13
Rot. Bonds4

About 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 97224798) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID97224798
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CS[C@H](C)c2ccccc2Br)o1
InChIInChI=1S/C12H13BrN2OS/c1-8(10-5-3-4-6-11(10)13)17-7-12-15-14-9(2)16-12/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJCMOKHYEVJKCKN-MRVPVSSYSA-N
XLogP4.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 84587426
2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656410
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-1-amine
CID 66220356
2-[[(R)-(4-fluorophenyl)-phenylmethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 97320765
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
2-(2,2-diphenylethyl)-5-methyl-1,3,4-oxadiazole
CID 101481286
(1R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1-phenylethanol
CID 97009400
2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 84587338
(1S)-1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanamine
CID 78936718
1-bromo-2-heptan-2-ylbenzene
CID 59216916
2-(2-methylphenyl)-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656446
2-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 130694723

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 97224798) is 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CS[C@H](C)c2ccccc2Br)o1.
What is the InChIKey of 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is JCMOKHYEVJKCKN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8(10-5-3-4-6-11(10)13)17-7-12-15-14-9(2)16-12/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 313.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-bromophenyl)ethyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 97224798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).