1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol

C12H17F2NO2S — CID 113317862

IUPAC1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CSc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2S/c1-17-5-4-15-7-10(16)8-18-12-6-9(13)2-3-11(12)14/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyONYKOCSWLHPDCP-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.65
Rot. Bonds8

About 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol

1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 113317862) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
PubChem CID113317862
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CSc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2S/c1-17-5-4-15-7-10(16)8-18-12-6-9(13)2-3-11(12)14/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyONYKOCSWLHPDCP-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992404
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 106273651
1-(2-methoxyethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 113317871
1-(3,5-difluorophenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 113317787
1-(4-fluorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318016
1-(2-methoxyethylamino)butan-2-ol
CID 60885611
1-fluoro-3-(2-methoxyethylamino)propan-2-ol
CID 131182194
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol (CID 113317862) is 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)CSc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is ONYKOCSWLHPDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-17-5-4-15-7-10(16)8-18-12-6-9(13)2-3-11(12)14/h2-3,6,10,15-16H,4-5,7-8H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 277.34 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 113317862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).