2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

C7H7F3N2S2 — CID 135334487

IUPAC2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C7H7F3N2S2/c1-4-11-12-7(14-4)13-3-2-5(8)6(9)10/h2-3H2,1H3
InChIKeySAGXCNITKYOZHI-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.41
Rot. Bonds4

About 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 135334487) has the molecular formula C7H7F3N2S2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID135334487
Molecular FormulaC7H7F3N2S2
Molecular Weight240.27 g/mol
Exact Mass240.00
IUPAC Name2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C7H7F3N2S2/c1-4-11-12-7(14-4)13-3-2-5(8)6(9)10/h2-3H2,1H3
InChIKeySAGXCNITKYOZHI-UHFFFAOYSA-N
XLogP3.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 135334487) is 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is Cc1nnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is SAGXCNITKYOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2S2/c1-4-11-12-7(14-4)13-3-2-5(8)6(9)10/h2-3H2,1H3.
What are the key properties of 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 240.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 135334487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).