2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole

C15H11IN2OS — CID 19060735

IUPAC2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
SMILESIc1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C15H11IN2OS/c16-13-8-6-12(7-9-13)14-17-18-15(19-14)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHMWJZGNICYNKCD-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.63
Rot. Bonds4

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

2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole (PubChem CID 19060735) has the molecular formula C15H11IN2OS and a molecular weight of 394.24 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
PubChem CID19060735
Molecular FormulaC15H11IN2OS
Molecular Weight394.24 g/mol
Exact Mass393.96
IUPAC Name2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
SMILESIc1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C15H11IN2OS/c16-13-8-6-12(7-9-13)14-17-18-15(19-14)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHMWJZGNICYNKCD-UHFFFAOYSA-N
XLogP4.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-5-(4-iodophenyl)-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-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
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-(benzyldisulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 155545609
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
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-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole (CID 19060735) is 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole is Ic1ccc(-c2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole?
The InChIKey is HMWJZGNICYNKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2OS/c16-13-8-6-12(7-9-13)14-17-18-15(19-14)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole has a molecular weight of 394.24 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 19060735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).