9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene

C10H8O2S — CID 68743568

IUPAC9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene
SMILESc1cc2c3c(scc3c1)OCCO2
InChIInChI=1S/C10H8O2S/c1-2-7-6-13-10-9(7)8(3-1)11-4-5-12-10/h1-3,6H,4-5H2
InChIKeyUVRHJUPRFUOEHV-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.67
Rot. Bonds

About 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene

9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene (PubChem CID 68743568) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene.

Molecular Properties

Compound Name9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene
PubChem CID68743568
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene
SMILESc1cc2c3c(scc3c1)OCCO2
InChIInChI=1S/C10H8O2S/c1-2-7-6-13-10-9(7)8(3-1)11-4-5-12-10/h1-3,6H,4-5H2
InChIKeyUVRHJUPRFUOEHV-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene?
The IUPAC name of 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene (CID 68743568) is 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene.
What is the SMILES notation for 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene?
The canonical SMILES for 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene is c1cc2c3c(scc3c1)OCCO2.
What is the InChIKey of 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene?
The InChIKey is UVRHJUPRFUOEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-2-7-6-13-10-9(7)8(3-1)11-4-5-12-10/h1-3,6H,4-5H2.
What are the key properties of 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene?
9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene has a molecular weight of 192.24 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dioxa-2-thiatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene is sourced from PubChem (CID 68743568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).