2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole

C9H4Cl4N2S2 — CID 12639709

IUPAC2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole
SMILESClc1ccc(Sc2nnc(C(Cl)(Cl)Cl)s2)cc1
InChIInChI=1S/C9H4Cl4N2S2/c10-5-1-3-6(4-2-5)16-8-15-14-7(17-8)9(11,12)13/h1-4H
InChIKeyMLEILCFHQGWUIJ-UHFFFAOYSA-N
MW346.09 g/mol
LogP5.17
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole

2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole (PubChem CID 12639709) has the molecular formula C9H4Cl4N2S2 and a molecular weight of 346.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole
PubChem CID12639709
Molecular FormulaC9H4Cl4N2S2
Molecular Weight346.09 g/mol
Exact Mass343.86
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole
SMILESClc1ccc(Sc2nnc(C(Cl)(Cl)Cl)s2)cc1
InChIInChI=1S/C9H4Cl4N2S2/c10-5-1-3-6(4-2-5)16-8-15-14-7(17-8)9(11,12)13/h1-4H
InChIKeyMLEILCFHQGWUIJ-UHFFFAOYSA-N
XLogP5.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.09
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-Dichlorophenyl)sulfanyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 54353624
2-[(2,4-Dichlorophenyl)sulfanyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 71384578
2-(4-Chlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 154139292
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 141477366
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 141477368
2-[3-(2-Chlorophenyl)sulfanylpropylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 56456821
2-Bromo-5-(4-chlorophenyl)sulfanyl-1,3,4-thiadiazole
CID 64622250
2-(4-Chlorophenyl)sulfonyl-5-methyl-1,3,4-thiadiazole
CID 68657973
2-[(4-Chlorophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681234
2-Chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80606636
2-Chloro-5-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607062
2-Chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607178

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole (CID 12639709) is 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole is Clc1ccc(Sc2nnc(C(Cl)(Cl)Cl)s2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole?
The InChIKey is MLEILCFHQGWUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4N2S2/c10-5-1-3-6(4-2-5)16-8-15-14-7(17-8)9(11,12)13/h1-4H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole?
2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole has a molecular weight of 346.09 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 12639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).