5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C9H6Cl2N2S3 — CID 2546202

IUPAC5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C9H6Cl2N2S3/c10-6-2-1-3-7(11)5(6)4-15-9-13-12-8(14)16-9/h1-3H,4H2,(H,12,14)
InChIKeyLIJIYFUJPCLRFW-UHFFFAOYSA-N
MW309.27 g/mol
LogP4.80
Rot. Bonds3

About 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2546202) has the molecular formula C9H6Cl2N2S3 and a molecular weight of 309.27 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2546202
Molecular FormulaC9H6Cl2N2S3
Molecular Weight309.27 g/mol
Exact Mass307.91
IUPAC Name5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C9H6Cl2N2S3/c10-6-2-1-3-7(11)5(6)4-15-9-13-12-8(14)16-9/h1-3H,4H2,(H,12,14)
InChIKeyLIJIYFUJPCLRFW-UHFFFAOYSA-N
XLogP4.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 2546202) is 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCc2c(Cl)cccc2Cl)s1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is LIJIYFUJPCLRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S3/c10-6-2-1-3-7(11)5(6)4-15-9-13-12-8(14)16-9/h1-3H,4H2,(H,12,14).
What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 309.27 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2546202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).