2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole

C9H6Cl2N2S2 — CID 47096413

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nncs2)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2S2/c10-7-2-1-6(8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeySEPQAZXLXRTARZ-UHFFFAOYSA-N
MW277.20 g/mol
LogP4.14
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47096413) has the molecular formula C9H6Cl2N2S2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47096413
Molecular FormulaC9H6Cl2N2S2
Molecular Weight277.20 g/mol
Exact Mass275.93
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(CSc2nncs2)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2S2/c10-7-2-1-6(8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeySEPQAZXLXRTARZ-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 47096413) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Clc1ccc(CSc2nncs2)c(Cl)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is SEPQAZXLXRTARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S2/c10-7-2-1-6(8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 277.20 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47096413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).