2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene

C20H28O4S2 — CID 101243610

IUPAC2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
SMILESc1scc2c1OCCCCCCOc1cscc1OCCCCCCO2
InChIInChI=1S/C20H28O4S2/c1-2-6-10-22-19-15-26-16-20(19)24-12-8-4-3-7-11-23-18-14-25-13-17(18)21-9-5-1/h13-16H,1-12H2
InChIKeyYEHFFEHTGHSZMB-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.16
Rot. Bonds

About 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene

2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene (PubChem CID 101243610) has the molecular formula C20H28O4S2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene.

Molecular Properties

Compound Name2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
PubChem CID101243610
Molecular FormulaC20H28O4S2
Molecular Weight396.57 g/mol
Exact Mass396.14
IUPAC Name2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
SMILESc1scc2c1OCCCCCCOc1cscc1OCCCCCCO2
InChIInChI=1S/C20H28O4S2/c1-2-6-10-22-19-15-26-16-20(19)24-12-8-4-3-7-11-23-18-14-25-13-17(18)21-9-5-1/h13-16H,1-12H2
InChIKeyYEHFFEHTGHSZMB-UHFFFAOYSA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene?
The IUPAC name of 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene (CID 101243610) is 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene.
What is the SMILES notation for 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene?
The canonical SMILES for 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene is c1scc2c1OCCCCCCOc1cscc1OCCCCCCO2.
What is the InChIKey of 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene?
The InChIKey is YEHFFEHTGHSZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S2/c1-2-6-10-22-19-15-26-16-20(19)24-12-8-4-3-7-11-23-18-14-25-13-17(18)21-9-5-1/h13-16H,1-12H2.
What are the key properties of 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene?
2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene has a molecular weight of 396.57 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene is sourced from PubChem (CID 101243610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).