3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one

C34H34O5S — CID 14803019

IUPAC3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one
SMILESO=C1SC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O5S/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2
InChIKeyHNDFNUJGHMMRMV-UHFFFAOYSA-N
MW554.71 g/mol
LogP6.60
Rot. Bonds13

About 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one

3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one (PubChem CID 14803019) has the molecular formula C34H34O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one.

Molecular Properties

Compound Name3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one
PubChem CID14803019
Molecular FormulaC34H34O5S
Molecular Weight554.71 g/mol
Exact Mass554.21
IUPAC Name3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one
SMILESO=C1SC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O5S/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2
InChIKeyHNDFNUJGHMMRMV-UHFFFAOYSA-N
XLogP6.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one?
The IUPAC name of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one (CID 14803019) is 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one.
What is the SMILES notation for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one?
The canonical SMILES for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one is O=C1SC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one?
The InChIKey is HNDFNUJGHMMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O5S/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2.
What are the key properties of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one?
3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one has a molecular weight of 554.71 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one is sourced from PubChem (CID 14803019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).