3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide

C14H10O3S — CID 147206172

IUPAC3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
SMILESO=S1(=O)c2ccccc2C2OC2c2ccccc21
InChIInChI=1S/C14H10O3S/c15-18(16)11-7-3-1-5-9(11)13-14(17-13)10-6-2-4-8-12(10)18/h1-8,13-14H
InChIKeyCEHWKMXBPPHYKH-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.65
Rot. Bonds

About 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide

3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide (PubChem CID 147206172) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide.

Molecular Properties

Compound Name3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
PubChem CID147206172
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
SMILESO=S1(=O)c2ccccc2C2OC2c2ccccc21
InChIInChI=1S/C14H10O3S/c15-18(16)11-7-3-1-5-9(11)13-14(17-13)10-6-2-4-8-12(10)18/h1-8,13-14H
InChIKeyCEHWKMXBPPHYKH-UHFFFAOYSA-N
XLogP2.65
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide?
The IUPAC name of 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide (CID 147206172) is 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide.
What is the SMILES notation for 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide?
The canonical SMILES for 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide is O=S1(=O)c2ccccc2C2OC2c2ccccc21.
What is the InChIKey of 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide?
The InChIKey is CEHWKMXBPPHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-18(16)11-7-3-1-5-9(11)13-14(17-13)10-6-2-4-8-12(10)18/h1-8,13-14H.
What are the key properties of 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide?
3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide has a molecular weight of 258.30 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide is sourced from PubChem (CID 147206172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).