14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one

C16H14O2S — CID 126604517

IUPAC14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one
SMILESCOC1=CCC2=C(C=C1)CSc1ccccc1C2=O
InChIInChI=1S/C16H14O2S/c1-18-12-7-6-11-10-19-15-5-3-2-4-14(15)16(17)13(11)9-8-12/h2-8H,9-10H2,1H3
InChIKeyOONXHQFKUTZNCP-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.76
Rot. Bonds1

About 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one

14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one (PubChem CID 126604517) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one.

Molecular Properties

Compound Name14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one
PubChem CID126604517
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one
SMILESCOC1=CCC2=C(C=C1)CSc1ccccc1C2=O
InChIInChI=1S/C16H14O2S/c1-18-12-7-6-11-10-19-15-5-3-2-4-14(15)16(17)13(11)9-8-12/h2-8H,9-10H2,1H3
InChIKeyOONXHQFKUTZNCP-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one?
The IUPAC name of 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one (CID 126604517) is 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one.
What is the SMILES notation for 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one?
The canonical SMILES for 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one is COC1=CCC2=C(C=C1)CSc1ccccc1C2=O.
What is the InChIKey of 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one?
The InChIKey is OONXHQFKUTZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-18-12-7-6-11-10-19-15-5-3-2-4-14(15)16(17)13(11)9-8-12/h2-8H,9-10H2,1H3.
What are the key properties of 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one?
14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one has a molecular weight of 270.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methoxy-9-thiatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,12,14-hexaen-2-one is sourced from PubChem (CID 126604517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).