5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C11H9F4N3OS2 — CID 800013

IUPAC5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(OC(F)(F)C(F)F)cc2)s1
InChIInChI=1S/C11H9F4N3OS2/c12-8(13)11(14,15)19-7-3-1-6(2-4-7)5-20-10-18-17-9(16)21-10/h1-4,8H,5H2,(H2,16,17)
InChIKeyBNLYAQIJZVJRRV-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.65
Rot. Bonds6

About 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 800013) has the molecular formula C11H9F4N3OS2 and a molecular weight of 339.34 g/mol. Its IUPAC name is 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID800013
Molecular FormulaC11H9F4N3OS2
Molecular Weight339.34 g/mol
Exact Mass339.01
IUPAC Name5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(OC(F)(F)C(F)F)cc2)s1
InChIInChI=1S/C11H9F4N3OS2/c12-8(13)11(14,15)19-7-3-1-6(2-4-7)5-20-10-18-17-9(16)21-10/h1-4,8H,5H2,(H2,16,17)
InChIKeyBNLYAQIJZVJRRV-UHFFFAOYSA-N
XLogP3.65
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 800013) is 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2ccc(OC(F)(F)C(F)F)cc2)s1.
What is the InChIKey of 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BNLYAQIJZVJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3OS2/c12-8(13)11(14,15)19-7-3-1-6(2-4-7)5-20-10-18-17-9(16)21-10/h1-4,8H,5H2,(H2,16,17).
What are the key properties of 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 339.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 800013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).