8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C13H8OS2 — CID 134890987

IUPAC8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)OS1=C2c2ccccc2S1
InChIInChI=1S/C13H8OS2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)15-16(13)14-11/h1-8H
InChIKeySGBINCLDHZWVBK-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.85
Rot. Bonds

About 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 134890987) has the molecular formula C13H8OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID134890987
Molecular FormulaC13H8OS2
Molecular Weight244.34 g/mol
Exact Mass244.00
IUPAC Name8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)OS1=C2c2ccccc2S1
InChIInChI=1S/C13H8OS2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)15-16(13)14-11/h1-8H
InChIKeySGBINCLDHZWVBK-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 134890987) is 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1ccc2c(c1)OS1=C2c2ccccc2S1.
What is the InChIKey of 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is SGBINCLDHZWVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)15-16(13)14-11/h1-8H.
What are the key properties of 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 244.34 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-9λ4,10-dithiatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 134890987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).