2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole

C16H13ClN2O2S3 — CID 139221927

IUPAC2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(CCl)cc1)c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C16H13ClN2O2S3/c17-10-12-6-8-14(9-7-12)24(20,21)16-19-18-15(23-16)22-11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDZVUZQDLEQTEFQ-UHFFFAOYSA-N
MW396.95 g/mol
LogP4.40
Rot. Bonds6

About 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole

2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole (PubChem CID 139221927) has the molecular formula C16H13ClN2O2S3 and a molecular weight of 396.95 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
PubChem CID139221927
Molecular FormulaC16H13ClN2O2S3
Molecular Weight396.95 g/mol
Exact Mass395.98
IUPAC Name2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(CCl)cc1)c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C16H13ClN2O2S3/c17-10-12-6-8-14(9-7-12)24(20,21)16-19-18-15(23-16)22-11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDZVUZQDLEQTEFQ-UHFFFAOYSA-N
XLogP4.40
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]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

2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-Benzylsulfonyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 395048
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
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
2,5-Bis(benzylsulfonyl)-1,3,4-thiadiazole
CID 20070428
2-[2-(4-Methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 3768526
2-Chloro-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10492601
2-(Benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10499996
2-(4-Chlorophenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10597918
2-Benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10713696
2-Benzylsulfanyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 10762498

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole (CID 139221927) is 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole is O=S(=O)(c1ccc(CCl)cc1)c1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The InChIKey is DZVUZQDLEQTEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S3/c17-10-12-6-8-14(9-7-12)24(20,21)16-19-18-15(23-16)22-11-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole has a molecular weight of 396.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 139221927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).