2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one

C16H23NOS — CID 69345266

IUPAC2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one
SMILESO=C1CCCCCCCSc2cccc(c2)CCN1
InChIInChI=1S/C16H23NOS/c18-16-9-4-2-1-3-5-12-19-15-8-6-7-14(13-15)10-11-17-16/h6-8,13H,1-5,9-12H2,(H,17,18)
InChIKeyJACOSLDLGYAMSJ-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.79
Rot. Bonds

About 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one

2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one (PubChem CID 69345266) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one.

Molecular Properties

Compound Name2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one
PubChem CID69345266
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one
SMILESO=C1CCCCCCCSc2cccc(c2)CCN1
InChIInChI=1S/C16H23NOS/c18-16-9-4-2-1-3-5-12-19-15-8-6-7-14(13-15)10-11-17-16/h6-8,13H,1-5,9-12H2,(H,17,18)
InChIKeyJACOSLDLGYAMSJ-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one?
The IUPAC name of 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one (CID 69345266) is 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one.
What is the SMILES notation for 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one?
The canonical SMILES for 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one is O=C1CCCCCCCSc2cccc(c2)CCN1.
What is the InChIKey of 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one?
The InChIKey is JACOSLDLGYAMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c18-16-9-4-2-1-3-5-12-19-15-8-6-7-14(13-15)10-11-17-16/h6-8,13H,1-5,9-12H2,(H,17,18).
What are the key properties of 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one?
2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one has a molecular weight of 277.43 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-11-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-10-one is sourced from PubChem (CID 69345266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).