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

C23H24FNO2S — CID 46202232

IUPAC2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1
InChIInChI=1S/C23H24FNO2S/c24-22-14-20(28-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-27/h1-11,14,26-27H,12-13,15-16,25H2
InChIKeySCRMHSKSOPFVTP-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.26
Rot. Bonds8

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

2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 46202232) 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-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID46202232
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1
InChIInChI=1S/C23H24FNO2S/c24-22-14-20(28-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-27/h1-11,14,26-27H,12-13,15-16,25H2
InChIKeySCRMHSKSOPFVTP-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol (CID 46202232) is 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is SCRMHSKSOPFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2S/c24-22-14-20(28-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-27/h1-11,14,26-27H,12-13,15-16,25H2.
What are the key properties of 2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 397.52 g/mol, XLogP of 4.26, 8 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-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46202232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).