2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid

C8H5BrN2O3S — CID 110194749

IUPAC2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(Br)cc2nonc12
InChIInChI=1S/C8H5BrN2O3S/c9-4-1-5-8(11-14-10-5)6(2-4)15-3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyNYYUFAHFOSCGLX-UHFFFAOYSA-N
MW289.11 g/mol
LogP2.16
Rot. Bonds3

About 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid

2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid (PubChem CID 110194749) has the molecular formula C8H5BrN2O3S and a molecular weight of 289.11 g/mol. Its IUPAC name is 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid
PubChem CID110194749
Molecular FormulaC8H5BrN2O3S
Molecular Weight289.11 g/mol
Exact Mass287.92
IUPAC Name2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(Br)cc2nonc12
InChIInChI=1S/C8H5BrN2O3S/c9-4-1-5-8(11-14-10-5)6(2-4)15-3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyNYYUFAHFOSCGLX-UHFFFAOYSA-N
XLogP2.16
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid (CID 110194749) is 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid is O=C(O)CSc1cc(Br)cc2nonc12.
What is the InChIKey of 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid?
The InChIKey is NYYUFAHFOSCGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3S/c9-4-1-5-8(11-14-10-5)6(2-4)15-3-7(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid?
2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid has a molecular weight of 289.11 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,1,3-benzoxadiazol-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 110194749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).