2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol

C24H26FNO2S — CID 46202231

IUPAC2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H26FNO2S/c25-23-14-21(29-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-28/h1-11,14,27-28H,12-13,15-17,26H2
InChIKeyHVTDFKFCTFMBEN-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.40
Rot. Bonds9

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

2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 46202231) has the molecular formula C24H26FNO2S and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID46202231
Molecular FormulaC24H26FNO2S
Molecular Weight411.54 g/mol
Exact Mass411.17
IUPAC Name2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H26FNO2S/c25-23-14-21(29-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-28/h1-11,14,27-28H,12-13,15-17,26H2
InChIKeyHVTDFKFCTFMBEN-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46206103
2-Amino-4-(2''-fluoro-4''-phenylthiobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 46206105
2-Amino-4-[2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206106
2-Amino-4-[2''-fluoro-4''-(3-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206107
2-Amino-2-[2-(4-heptylsulfanylphenyl)ethyl]propane-1,3-diol
CID 10520125
2-Amino-2-(2-(2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl)ethyl)propane-1,3-diol
CID 17751371
2-Amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 24852155
2-Amino-2-{2-[4'-(4-ethylphenylthio)-2'-fluoro-biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852271
2-Amino-2-{2-[2'-fluoro-4'-(3-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852272
2-Amino-2-{2-[2'-fluoro-4'-(4-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852274
2-Amino-2-{2-[4'-(4-chlorophenylthio)-2'-fluorobiphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852275
2-Amino-2-{2-[2'-fluoro-4'-(4-trifluoromethylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852380

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol (CID 46202231) is 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is HVTDFKFCTFMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2S/c25-23-14-21(29-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-28/h1-11,14,27-28H,12-13,15-17,26H2.
What are the key properties of 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 411.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46202231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).