2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C10H7F3N2S2 — CID 139221780

IUPAC2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C10H7F3N2S2/c11-10(12,13)8-14-15-9(17-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySXZDHMKYWAJDGE-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.85
Rot. Bonds3

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

2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 139221780) has the molecular formula C10H7F3N2S2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID139221780
Molecular FormulaC10H7F3N2S2
Molecular Weight276.31 g/mol
Exact Mass276.00
IUPAC Name2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C10H7F3N2S2/c11-10(12,13)8-14-15-9(17-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySXZDHMKYWAJDGE-UHFFFAOYSA-N
XLogP3.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 139221780) is 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is SXZDHMKYWAJDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S2/c11-10(12,13)8-14-15-9(17-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 276.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 139221780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).