2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole

C16H14N2O2S3 — CID 10713696

IUPAC2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O2S3/c1-12-7-9-14(10-8-12)23(19,20)16-18-17-15(22-16)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFRRCPTKJMXLYQD-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.97
Rot. Bonds5

About 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole

2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (PubChem CID 10713696) has the molecular formula C16H14N2O2S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
PubChem CID10713696
Molecular FormulaC16H14N2O2S3
Molecular Weight362.50 g/mol
Exact Mass362.02
IUPAC Name2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O2S3/c1-12-7-9-14(10-8-12)23(19,20)16-18-17-15(22-16)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFRRCPTKJMXLYQD-UHFFFAOYSA-N
XLogP3.97
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole 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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 12227297
Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-Benzylsulfonyl-5-chloro-1,3,4-thiadiazole
CID 10612415
2-Benzylsulfonyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 395048
2-[(4-Fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748359
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
4-methyl-N-[(Z)-(4-phenyl-1,3-dithiol-2-ylidene)amino]benzenesulfonamide
CID 135082600
2-Benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221927
2-Benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221928
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680
5-(4-Methylphenyl)sulfonyl-1,3,4-thiadiazol-2-amine
CID 10634769

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (CID 10713696) is 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)c2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The InChIKey is FRRCPTKJMXLYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S3/c1-12-7-9-14(10-8-12)23(19,20)16-18-17-15(22-16)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole has a molecular weight of 362.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 10713696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).