2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C36H40O5S — CID 563132

IUPAC2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H40O5S/c1-2-42-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(41-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3
InChIKeyNRALMNQUAKWSMF-UHFFFAOYSA-N
MW584.78 g/mol
LogP7.44
Rot. Bonds15

About 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 563132) has the molecular formula C36H40O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID563132
Molecular FormulaC36H40O5S
Molecular Weight584.78 g/mol
Exact Mass584.26
IUPAC Name2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H40O5S/c1-2-42-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(41-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3
InChIKeyNRALMNQUAKWSMF-UHFFFAOYSA-N
XLogP7.44
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 563132) is 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is NRALMNQUAKWSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O5S/c1-2-42-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(41-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3.
What are the key properties of 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 584.78 g/mol, XLogP of 7.44, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 563132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).