2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

C9H7FN2S2 — CID 47096414

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2
InChIKeyFCIAMVPTODTOAR-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.97
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47096414) has the molecular formula C9H7FN2S2 and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47096414
Molecular FormulaC9H7FN2S2
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2
InChIKeyFCIAMVPTODTOAR-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Bis(benzylsulfanyl)-1,3,4-thiadiazole
CID 562783
2,5-Bis((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1598096
4-Fluorobenzyl 5-methyl-1,3,4-thiadiazol-2-yl sulfide
CID 573249
2-((3-Fluorobenzyl)thio)-5-((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1558702
2-(Benzylthio)-5-(cinnamylthio)-1,3,4-thiadiazole
CID 1860927
2-((2-Fluorobenzyl)thio)-5-((4-fluorobenzyl)thio)-1,3,4-thiadiazole
CID 1981799
5-[(4-Fluorophenyl)methylthio]-2-(phenylmethylthio)-1,3,4-thiadiazole
CID 671285
2,5-Bis[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazole
CID 3285838
2-Benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 139221780
1,3,4-Thiadiazole, 2-chloro-5-[(phenylmethyl)thio]-
CID 10514343
2-(Benzylsulfanyl)-1,3,4-thiadiazole
CID 15014348
2-Ethylsulfanyl-5-[1-(4-fluorophenyl)ethylsulfanyl]-1,3,4-thiadiazole
CID 45837787

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 47096414) is 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1ccc(CSc2nncs2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FCIAMVPTODTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 226.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47096414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).