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

C9H5Cl3N2S3 — CID 139671640

IUPAC5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C9H5Cl3N2S3/c10-4-1-6(11)5(7(12)2-4)3-16-9-14-13-8(15)17-9/h1-2H,3H2,(H,13,15)
InChIKeyYYEGPZYGSRYEKP-UHFFFAOYSA-N
MW343.71 g/mol
LogP5.45
Rot. Bonds3

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

5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671640) has the molecular formula C9H5Cl3N2S3 and a molecular weight of 343.71 g/mol. Its IUPAC name is 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671640
Molecular FormulaC9H5Cl3N2S3
Molecular Weight343.71 g/mol
Exact Mass341.87
IUPAC Name5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C9H5Cl3N2S3/c10-4-1-6(11)5(7(12)2-4)3-16-9-14-13-8(15)17-9/h1-2H,3H2,(H,13,15)
InChIKeyYYEGPZYGSRYEKP-UHFFFAOYSA-N
XLogP5.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.71
LogP ≤ 55.45
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-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671640) is 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCc2c(Cl)cc(Cl)cc2Cl)s1.
What is the InChIKey of 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YYEGPZYGSRYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2S3/c10-4-1-6(11)5(7(12)2-4)3-16-9-14-13-8(15)17-9/h1-2H,3H2,(H,13,15).
What are the key properties of 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 343.71 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).