2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C11H10ClFN2S3 — CID 47094993

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2c(F)cccc2Cl)s1
InChIInChI=1S/C11H10ClFN2S3/c1-2-16-10-14-15-11(18-10)17-6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3
InChIKeyUNPBLJDWMNNXEZ-UHFFFAOYSA-N
MW320.87 g/mol
LogP4.73
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 47094993) has the molecular formula C11H10ClFN2S3 and a molecular weight of 320.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID47094993
Molecular FormulaC11H10ClFN2S3
Molecular Weight320.87 g/mol
Exact Mass319.97
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2c(F)cccc2Cl)s1
InChIInChI=1S/C11H10ClFN2S3/c1-2-16-10-14-15-11(18-10)17-6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3
InChIKeyUNPBLJDWMNNXEZ-UHFFFAOYSA-N
XLogP4.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-Chloro-4-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 972610
5-[(2-Chlorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 673926
2-[(2,6-Dichlorophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 878834
5-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 728593
5-{[1-(2-Chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 587037
2-[(2-Chloro-4-fluorobenzyl)thio]-5-methyl-1,3,4-thiadiazole
CID 2954178
2,5-Bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 2804338
2-[(3-Chlorobenzyl)sulfanyl]-5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazole
CID 1562114
2-(Benzylthio)-5-((2,4-dichlorobenzyl)thio)-1,3,4-thiadiazole
CID 1600827
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2805618
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 9583531
2-(Benzylthio)-5-((3-chlorobenzyl)thio)-1,3,4-thiadiazole
CID 1600658

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 47094993) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCc2c(F)cccc2Cl)s1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is UNPBLJDWMNNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2S3/c1-2-16-10-14-15-11(18-10)17-6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 320.87 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47094993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).