2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole

C11H8F2N2O3S — CID 19384274

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C11H8F2N2O3S/c12-9(13)5-2-6-19-11-14-10-7(15(16)17)3-1-4-8(10)18-11/h1,3-5H,2,6H2
InChIKeyBTAXGOLOSPOVLR-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.00
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole

2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole (PubChem CID 19384274) has the molecular formula C11H8F2N2O3S and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole
PubChem CID19384274
Molecular FormulaC11H8F2N2O3S
Molecular Weight286.26 g/mol
Exact Mass286.02
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C11H8F2N2O3S/c12-9(13)5-2-6-19-11-14-10-7(15(16)17)3-1-4-8(10)18-11/h1,3-5H,2,6H2
InChIKeyBTAXGOLOSPOVLR-UHFFFAOYSA-N
XLogP4.00
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole (CID 19384274) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole is O=[N+]([O-])c1cccc2oc(SCCC=C(F)F)nc12.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole?
The InChIKey is BTAXGOLOSPOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3S/c12-9(13)5-2-6-19-11-14-10-7(15(16)17)3-1-4-8(10)18-11/h1,3-5H,2,6H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole?
2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole has a molecular weight of 286.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 19384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).