(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol

C17H18O2S — CID 15936446

IUPAC(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol
SMILESO[C@H](/C=C/Sc1ccccc1)COCc1ccccc1
InChIInChI=1S/C17H18O2S/c18-16(11-12-20-17-9-5-2-6-10-17)14-19-13-15-7-3-1-4-8-15/h1-12,16,18H,13-14H2/b12-11+/t16-/m1/s1
InChIKeySSJGWFKNGHJNMJ-LPQFERQCSA-N
MW286.40 g/mol
LogP3.87
Rot. Bonds7

About (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol

(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol (PubChem CID 15936446) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol
PubChem CID15936446
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol
SMILESO[C@H](/C=C/Sc1ccccc1)COCc1ccccc1
InChIInChI=1S/C17H18O2S/c18-16(11-12-20-17-9-5-2-6-10-17)14-19-13-15-7-3-1-4-8-15/h1-12,16,18H,13-14H2/b12-11+/t16-/m1/s1
InChIKeySSJGWFKNGHJNMJ-LPQFERQCSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol (CID 15936446) is (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol is O[C@H](/C=C/Sc1ccccc1)COCc1ccccc1.
What is the InChIKey of (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol?
The InChIKey is SSJGWFKNGHJNMJ-LPQFERQCSA-N. The full InChI is InChI=1S/C17H18O2S/c18-16(11-12-20-17-9-5-2-6-10-17)14-19-13-15-7-3-1-4-8-15/h1-12,16,18H,13-14H2/b12-11+/t16-/m1/s1.
What are the key properties of (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol?
(E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol has a molecular weight of 286.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-phenylmethoxy-4-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 15936446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).