6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C24H24O2S — CID 70696556

IUPAC6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C24H24O2S/c1-2-3-4-9-15-19-22(17-12-7-5-8-13-17)26-24(25)21-18-14-10-6-11-16-20(18)27-23(19)21/h5,7-8,12-13H,2-4,6,10-11,14,16H2,1H3
InChIKeyIYBUKTHCFIIOBM-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.33
Rot. Bonds3

About 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70696556) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70696556
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Name6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C24H24O2S/c1-2-3-4-9-15-19-22(17-12-7-5-8-13-17)26-24(25)21-18-14-10-6-11-16-20(18)27-23(19)21/h5,7-8,12-13H,2-4,6,10-11,14,16H2,1H3
InChIKeyIYBUKTHCFIIOBM-UHFFFAOYSA-N
XLogP6.33
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70696556) is 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is CCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3.
What is the InChIKey of 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is IYBUKTHCFIIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S/c1-2-3-4-9-15-19-22(17-12-7-5-8-13-17)26-24(25)21-18-14-10-6-11-16-20(18)27-23(19)21/h5,7-8,12-13H,2-4,6,10-11,14,16H2,1H3.
What are the key properties of 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 376.52 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 70696556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).