1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol

C9H11F2NO2S — CID 170819942

IUPAC1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(F)c(C(O)C(O)CS)c1F
InChIInChI=1S/C9H11F2NO2S/c10-4-1-2-5(12)8(11)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3,12H2
InChIKeyIZKNKRHMQLRUCN-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.87
Rot. Bonds3

About 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol

1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819942) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819942
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Name1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(F)c(C(O)C(O)CS)c1F
InChIInChI=1S/C9H11F2NO2S/c10-4-1-2-5(12)8(11)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3,12H2
InChIKeyIZKNKRHMQLRUCN-UHFFFAOYSA-N
XLogP0.87
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2,6-difluorophenyl)propane-1,2,3-triol
CID 170817924
4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881323
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170
1-(2,6-difluoro-3-methylphenyl)propane-1,2,3-triol
CID 170819048
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820806
1-(2-amino-6-fluorophenyl)-3-bromopropane-1,2-diol
CID 171859699
N-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830131
S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822007
3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
CID 170829227

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol (CID 170819942) is 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol is Nc1ccc(F)c(C(O)C(O)CS)c1F.
What is the InChIKey of 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is IZKNKRHMQLRUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c10-4-1-2-5(12)8(11)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3,12H2.
What are the key properties of 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol?
1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 235.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).