3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane

C28H40O6S — CID 22088971

IUPAC3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
SMILESCOCCOCOC1C(Cc2ccccc2)CSCC(Cc2ccccc2)C1OCOCCOC
InChIInChI=1S/C28H40O6S/c1-29-13-15-31-21-33-27-25(17-23-9-5-3-6-10-23)19-35-20-26(18-24-11-7-4-8-12-24)28(27)34-22-32-16-14-30-2/h3-12,25-28H,13-22H2,1-2H3
InChIKeySFGMEXKSQBXCNI-UHFFFAOYSA-N
MW504.69 g/mol
LogP4.46
Rot. Bonds16

About 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane

3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane (PubChem CID 22088971) has the molecular formula C28H40O6S and a molecular weight of 504.69 g/mol. Its IUPAC name is 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane.

Molecular Properties

Compound Name3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
PubChem CID22088971
Molecular FormulaC28H40O6S
Molecular Weight504.69 g/mol
Exact Mass504.25
IUPAC Name3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
SMILESCOCCOCOC1C(Cc2ccccc2)CSCC(Cc2ccccc2)C1OCOCCOC
InChIInChI=1S/C28H40O6S/c1-29-13-15-31-21-33-27-25(17-23-9-5-3-6-10-23)19-35-20-26(18-24-11-7-4-8-12-24)28(27)34-22-32-16-14-30-2/h3-12,25-28H,13-22H2,1-2H3
InChIKeySFGMEXKSQBXCNI-UHFFFAOYSA-N
XLogP4.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide
CID 59032170
(4R,5R,6R)-5-(2-methoxyethoxymethoxy)-4-[(4-methylphenyl)methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
CID 59132187
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
CID 10794918
4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
CID 10676437
(4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine
CID 59904117
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 10629549
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde
CID 10771286
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
[(1R,2R)-1-(benzenesulfinyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]methylbenzene
CID 11451253
4-benzyl-N-[3-(2-methoxyethoxy)propyl]-1,3-thiazolidin-2-imine
CID 136765013
[deuterio(2-methoxyethoxy)methyl]benzene
CID 10942826

Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane?
The IUPAC name of 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane (CID 22088971) is 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane.
What is the SMILES notation for 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane?
The canonical SMILES for 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane is COCCOCOC1C(Cc2ccccc2)CSCC(Cc2ccccc2)C1OCOCCOC.
What is the InChIKey of 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane?
The InChIKey is SFGMEXKSQBXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6S/c1-29-13-15-31-21-33-27-25(17-23-9-5-3-6-10-23)19-35-20-26(18-24-11-7-4-8-12-24)28(27)34-22-32-16-14-30-2/h3-12,25-28H,13-22H2,1-2H3.
What are the key properties of 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane?
3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane has a molecular weight of 504.69 g/mol, XLogP of 4.46, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane is sourced from PubChem (CID 22088971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).