ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C17H22OS — CID 91435716

IUPACethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC.CC.O=C1Cc2ccccc2Cc2ccsc21
InChIInChI=1S/C13H10OS.2C2H6/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;2*1-2/h1-6H,7-8H2;2*1-2H3
InChIKeyXZRUKIVYVVEIAZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.13
Rot. Bonds

About ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 91435716) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Nameethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID91435716
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Nameethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC.CC.O=C1Cc2ccccc2Cc2ccsc21
InChIInChI=1S/C13H10OS.2C2H6/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;2*1-2/h1-6H,7-8H2;2*1-2H3
InChIKeyXZRUKIVYVVEIAZ-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 91435716) is ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CC.CC.O=C1Cc2ccccc2Cc2ccsc21.
What is the InChIKey of ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is XZRUKIVYVVEIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS.2C2H6/c14-12-8-10-4-2-1-3-9(10)7-11-5-6-15-13(11)12;2*1-2/h1-6H,7-8H2;2*1-2H3.
What are the key properties of ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 274.43 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 91435716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).