2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole

C12H13BrN2OS — CID 84587426

IUPAC2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSC(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
InChIKeyJCMOKHYEVJKCKN-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.13
Rot. Bonds4

About 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole

2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 84587426) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID84587426
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSC(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
InChIKeyJCMOKHYEVJKCKN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 84587426) is 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CSC(C)c2ccccc2Br)o1.
What is the InChIKey of 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is JCMOKHYEVJKCKN-UHFFFAOYSA-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.
What are the key properties of 2-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[1-(2-bromophenyl)ethylsulfanylmethyl]-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-[1-(2-bromophenyl)ethylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 84587426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).