2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde

C9H10BrFN2O2S — CID 168900541

IUPAC2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde
SMILESCNSN(CC=O)c1c(O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFN2O2S/c1-12-16-13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3
InChIKeyZQRPIUKLHYDICY-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde

2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde (PubChem CID 168900541) has the molecular formula C9H10BrFN2O2S and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde.

Molecular Properties

Compound Name2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde
PubChem CID168900541
Molecular FormulaC9H10BrFN2O2S
Molecular Weight309.16 g/mol
Exact Mass307.96
IUPAC Name2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde
SMILESCNSN(CC=O)c1c(O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFN2O2S/c1-12-16-13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3
InChIKeyZQRPIUKLHYDICY-UHFFFAOYSA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde?
The IUPAC name of 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde (CID 168900541) is 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde.
What is the SMILES notation for 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde?
The canonical SMILES for 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde is CNSN(CC=O)c1c(O)ccc(Br)c1F.
What is the InChIKey of 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde?
The InChIKey is ZQRPIUKLHYDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O2S/c1-12-16-13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3.
What are the key properties of 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde?
2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde has a molecular weight of 309.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-fluoro-6-hydroxy-N-(methylaminosulfanyl)anilino]acetaldehyde is sourced from PubChem (CID 168900541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).