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

C29H34O4S — CID 4622008

IUPAC2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCCSC1OC(C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H34O4S/c1-3-34-29-28(32-21-25-17-11-6-12-18-25)27(31-20-24-15-9-5-10-16-24)26(22(2)33-29)30-19-23-13-7-4-8-14-23/h4-18,22,26-29H,3,19-21H2,1-2H3
InChIKeyRZVKVTBAQRMTEH-UHFFFAOYSA-N
MW478.65 g/mol
LogP6.24
Rot. Bonds11

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

2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 4622008) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID4622008
Molecular FormulaC29H34O4S
Molecular Weight478.65 g/mol
Exact Mass478.22
IUPAC Name2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCCSC1OC(C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H34O4S/c1-3-34-29-28(32-21-25-17-11-6-12-18-25)27(31-20-24-15-9-5-10-16-24)26(22(2)33-29)30-19-23-13-7-4-8-14-23/h4-18,22,26-29H,3,19-21H2,1-2H3
InChIKeyRZVKVTBAQRMTEH-UHFFFAOYSA-N
XLogP6.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane (CID 4622008) is 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane is CCSC1OC(C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is RZVKVTBAQRMTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4S/c1-3-34-29-28(32-21-25-17-11-6-12-18-25)27(31-20-24-15-9-5-10-16-24)26(22(2)33-29)30-19-23-13-7-4-8-14-23/h4-18,22,26-29H,3,19-21H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 478.65 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 4622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).