3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C25H44O4S — CID 86007176

IUPAC3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2cscc2OC1
InChIInChI=1S/C25H44O4S/c1-5-9-11-21(7-3)13-26-17-25(18-27-14-22(8-4)12-10-6-2)19-28-23-15-30-16-24(23)29-20-25/h15-16,21-22H,5-14,17-20H2,1-4H3
InChIKeyYYKZOERQHDYCMV-UHFFFAOYSA-N
MW440.69 g/mol
LogP6.97
Rot. Bonds16

About 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 86007176) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID86007176
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Name3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2cscc2OC1
InChIInChI=1S/C25H44O4S/c1-5-9-11-21(7-3)13-26-17-25(18-27-14-22(8-4)12-10-6-2)19-28-23-15-30-16-24(23)29-20-25/h15-16,21-22H,5-14,17-20H2,1-4H3
InChIKeyYYKZOERQHDYCMV-UHFFFAOYSA-N
XLogP6.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 86007176) is 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC(CC)COCC1(COCC(CC)CCCC)COc2cscc2OC1.
What is the InChIKey of 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is YYKZOERQHDYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4S/c1-5-9-11-21(7-3)13-26-17-25(18-27-14-22(8-4)12-10-6-2)19-28-23-15-30-16-24(23)29-20-25/h15-16,21-22H,5-14,17-20H2,1-4H3.
What are the key properties of 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 440.69 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 86007176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).