2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol

C23H24FNO2S — CID 24905364

IUPAC2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C23H24FNO2S/c24-22-13-19(17-5-8-20(28)9-6-17)7-10-21(22)18-3-1-16(2-4-18)11-12-23(25,14-26)15-27/h1-10,13,26-28H,11-12,14-15,25H2
InChIKeyPCUFICGHCKVNJL-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.06
Rot. Bonds7

About 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24905364) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24905364
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1
InChIInChI=1S/C23H24FNO2S/c24-22-13-19(17-5-8-20(28)9-6-17)7-10-21(22)18-3-1-16(2-4-18)11-12-23(25,14-26)15-27/h1-10,13,26-28H,11-12,14-15,25H2
InChIKeyPCUFICGHCKVNJL-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534
2,6-difluoro-4-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]aniline
CID 134427958
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
4-(2,4-difluorophenyl)benzenethiol
CID 142871981
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol (CID 24905364) is 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(-c3ccc(S)cc3)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is PCUFICGHCKVNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2S/c24-22-13-19(17-5-8-20(28)9-6-17)7-10-21(22)18-3-1-16(2-4-18)11-12-23(25,14-26)15-27/h1-10,13,26-28H,11-12,14-15,25H2.
What are the key properties of 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 397.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24905364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).