2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole

C12H14N2OS — CID 28564111

IUPAC2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C12H14N2OS/c1-9(2)11-13-14-12(15-11)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHXKMCJHJHNPJAS-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.49
Rot. Bonds4

About 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole

2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 28564111) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID28564111
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C12H14N2OS/c1-9(2)11-13-14-12(15-11)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHXKMCJHJHNPJAS-UHFFFAOYSA-N
XLogP3.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 28564122
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060720
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
CID 6457449
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
4-benzylsulfanyl-2-propan-2-yl-1,3-oxazole
CID 122377291
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole (CID 28564111) is 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is HXKMCJHJHNPJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9(2)11-13-14-12(15-11)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole?
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 234.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 28564111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).