1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone

C13H15NOS — CID 84796370

IUPAC1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1N1CC2CC(C1)S2
InChIInChI=1S/C13H15NOS/c1-9(15)12-4-2-3-5-13(12)14-7-10-6-11(8-14)16-10/h2-5,10-11H,6-8H2,1H3
InChIKeyMOWAAFDKZBDVHR-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.58
Rot. Bonds2

About 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone

1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone (PubChem CID 84796370) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
PubChem CID84796370
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1N1CC2CC(C1)S2
InChIInChI=1S/C13H15NOS/c1-9(15)12-4-2-3-5-13(12)14-7-10-6-11(8-14)16-10/h2-5,10-11H,6-8H2,1H3
InChIKeyMOWAAFDKZBDVHR-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane
CID 84790768
1-[2-(4-ethylpiperidin-1-yl)phenyl]ethanone
CID 61420820
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
1-[2-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170469
1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]ethanone
CID 84785313
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane
CID 84772140
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
CID 91416933
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone (CID 84796370) is 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone is CC(=O)c1ccccc1N1CC2CC(C1)S2.
What is the InChIKey of 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The InChIKey is MOWAAFDKZBDVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9(15)12-4-2-3-5-13(12)14-7-10-6-11(8-14)16-10/h2-5,10-11H,6-8H2,1H3.
What are the key properties of 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone has a molecular weight of 233.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84796370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).