[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite

C9H12FNO2S — CID 153354066

IUPAC[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite
SMILESCNCCc1cc(O)c(O)cc1SF
InChIInChI=1S/C9H12FNO2S/c1-11-3-2-6-4-7(12)8(13)5-9(6)14-10/h4-5,11-13H,2-3H2,1H3
InChIKeyBFLOHMMEHLCJBC-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.84
Rot. Bonds4

About [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite

[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite (PubChem CID 153354066) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite
PubChem CID153354066
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite
SMILESCNCCc1cc(O)c(O)cc1SF
InChIInChI=1S/C9H12FNO2S/c1-11-3-2-6-4-7(12)8(13)5-9(6)14-10/h4-5,11-13H,2-3H2,1H3
InChIKeyBFLOHMMEHLCJBC-UHFFFAOYSA-N
XLogP1.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite?
The IUPAC name of [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite (CID 153354066) is [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite is CNCCc1cc(O)c(O)cc1SF.
What is the InChIKey of [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite?
The InChIKey is BFLOHMMEHLCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-11-3-2-6-4-7(12)8(13)5-9(6)14-10/h4-5,11-13H,2-3H2,1H3.
What are the key properties of [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite?
[4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite has a molecular weight of 217.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-[2-(methylamino)ethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 153354066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).