4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole

C10H9F2N3S — CID 140974495

IUPAC4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole
SMILESFC(F)=CCCSc1cccc2n[nH]nc12
InChIInChI=1S/C10H9F2N3S/c11-9(12)5-2-6-16-8-4-1-3-7-10(8)14-15-13-7/h1,3-5H,2,6H2,(H,13,14,15)
InChIKeyIJIYTQZGVHYKHC-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.22
Rot. Bonds4

About 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole

4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole (PubChem CID 140974495) has the molecular formula C10H9F2N3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole.

Molecular Properties

Compound Name4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole
PubChem CID140974495
Molecular FormulaC10H9F2N3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole
SMILESFC(F)=CCCSc1cccc2n[nH]nc12
InChIInChI=1S/C10H9F2N3S/c11-9(12)5-2-6-16-8-4-1-3-7-10(8)14-15-13-7/h1,3-5H,2,6H2,(H,13,14,15)
InChIKeyIJIYTQZGVHYKHC-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole?
The IUPAC name of 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole (CID 140974495) is 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole.
What is the SMILES notation for 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole?
The canonical SMILES for 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole is FC(F)=CCCSc1cccc2n[nH]nc12.
What is the InChIKey of 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole?
The InChIKey is IJIYTQZGVHYKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3S/c11-9(12)5-2-6-16-8-4-1-3-7-10(8)14-15-13-7/h1,3-5H,2,6H2,(H,13,14,15).
What are the key properties of 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole?
4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole has a molecular weight of 241.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorobut-3-enylsulfanyl)-2H-benzotriazole is sourced from PubChem (CID 140974495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).