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

C9H7ClN2S2 — CID 10514343

IUPAC2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C9H7ClN2S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyOIEZAMXKNKJCAL-UHFFFAOYSA-N
MW242.76 g/mol
LogP3.48
Rot. Bonds3

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

2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole (PubChem CID 10514343) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole
PubChem CID10514343
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C9H7ClN2S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyOIEZAMXKNKJCAL-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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole (CID 10514343) is 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole is Clc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole?
The InChIKey is OIEZAMXKNKJCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole?
2-benzylsulfanyl-5-chloro-1,3,4-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 2-benzylsulfanyl-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 10514343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).