3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole

C9H7ClN2S2 — CID 43427006

IUPAC3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1SCc1ccccc1
InChIInChI=1S/C9H7ClN2S2/c10-8-9(12-14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMVBYEPJTWFLSDX-UHFFFAOYSA-N
MW242.76 g/mol
LogP3.48
Rot. Bonds3

About 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole

3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole (PubChem CID 43427006) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole
PubChem CID43427006
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1SCc1ccccc1
InChIInChI=1S/C9H7ClN2S2/c10-8-9(12-14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMVBYEPJTWFLSDX-UHFFFAOYSA-N
XLogP3.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Chloro-4-(4-fluorophenyl)sulfanyl-1,2,5-thiadiazole
CID 43427025
3-Chloro-4-(2-fluorophenyl)sulfanyl-1,2,5-thiadiazole
CID 43808351
3-Chloro-4-(3-fluorophenyl)sulfanyl-1,2,5-thiadiazole
CID 80065143
3-Chloro-4-phenylsulfanyl-1,2,5-thiadiazole
CID 43426964
3-Chloro-4-(4-methylphenyl)sulfanyl-1,2,5-thiadiazole
CID 43427010
3-Chloro-4-(3,4-dimethylphenyl)sulfanyl-1,2,5-thiadiazole
CID 43427028
3-Chloro-4-(4-propan-2-ylphenyl)sulfanyl-1,2,5-thiadiazole
CID 43808353
3-Chloro-4-(2,4-dimethylphenyl)sulfanyl-1,2,5-thiadiazole
CID 43808354
3-Chloro-4-(2,5-dimethylphenyl)sulfanyl-1,2,5-thiadiazole
CID 43808366
3-(4-Tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole
CID 43808367
3-Chloro-4-(2-methylphenyl)sulfanyl-1,2,5-thiadiazole
CID 60892399
3-Chloro-4-(3-methylphenyl)sulfanyl-1,2,5-thiadiazole
CID 61245264

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole (CID 43427006) is 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole is Clc1nsnc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole?
The InChIKey is MVBYEPJTWFLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-8-9(12-14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole?
3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole has a molecular weight of 242.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 43427006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).