2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

C18H18N2OS — CID 56970576

IUPAC2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2OS/c1-13(2)15-8-10-16(11-9-15)17-19-20-18(21-17)22-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyDIOPZPNAUDLRCJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.15
Rot. Bonds5

About 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (PubChem CID 56970576) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
PubChem CID56970576
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2OS/c1-13(2)15-8-10-16(11-9-15)17-19-20-18(21-17)22-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyDIOPZPNAUDLRCJ-UHFFFAOYSA-N
XLogP5.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 51348485
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33331375
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-(benzyldisulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 155545609

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (CID 56970576) is 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is CC(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is DIOPZPNAUDLRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13(2)15-8-10-16(11-9-15)17-19-20-18(21-17)22-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 310.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56970576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).