2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium

C9H5BrClF2N2S2+ — CID 162542643

IUPAC2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium
SMILESFC(F)S[s+]1c(Br)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H5BrClF2N2S2/c10-8-15-14-7(17(8)16-9(12)13)5-1-3-6(11)4-2-5/h1-4,9H/q+1
InChIKeyCQTCYUXPNNAKAD-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.03
Rot. Bonds3

About 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium

2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium (PubChem CID 162542643) has the molecular formula C9H5BrClF2N2S2+ and a molecular weight of 358.64 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium
PubChem CID162542643
Molecular FormulaC9H5BrClF2N2S2+
Molecular Weight358.64 g/mol
Exact Mass356.87
IUPAC Name2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium
SMILESFC(F)S[s+]1c(Br)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H5BrClF2N2S2/c10-8-15-14-7(17(8)16-9(12)13)5-1-3-6(11)4-2-5/h1-4,9H/q+1
InChIKeyCQTCYUXPNNAKAD-UHFFFAOYSA-N
XLogP5.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium (CID 162542643) is 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium is FC(F)S[s+]1c(Br)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium?
The InChIKey is CQTCYUXPNNAKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF2N2S2/c10-8-15-14-7(17(8)16-9(12)13)5-1-3-6(11)4-2-5/h1-4,9H/q+1.
What are the key properties of 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium?
2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium has a molecular weight of 358.64 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium is sourced from PubChem (CID 162542643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).