2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C9H3Cl2F3N2S2 — CID 54353624

IUPAC2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(Sc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H3Cl2F3N2S2/c10-5-2-1-4(3-6(5)11)17-8-16-15-7(18-8)9(12,13)14/h1-3H
InChIKeyUHNYJCQQQBABSI-UHFFFAOYSA-N
MW331.17 g/mol
LogP5.01
Rot. Bonds2

About 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 54353624) has the molecular formula C9H3Cl2F3N2S2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID54353624
Molecular FormulaC9H3Cl2F3N2S2
Molecular Weight331.17 g/mol
Exact Mass329.91
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(Sc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H3Cl2F3N2S2/c10-5-2-1-4(3-6(5)11)17-8-16-15-7(18-8)9(12,13)14/h1-3H
InChIKeyUHNYJCQQQBABSI-UHFFFAOYSA-N
XLogP5.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.17
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 54353624) is 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(Sc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is UHNYJCQQQBABSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F3N2S2/c10-5-2-1-4(3-6(5)11)17-8-16-15-7(18-8)9(12,13)14/h1-3H.
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 331.17 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 54353624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).