(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one

C14H17NO3S — CID 98120616

IUPAC(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCS(=O)(=O)[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17NO3S/c16-14-12-6-7-19(17,18)13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyYMOCOSUPMYKHFE-STQMWFEESA-N
MW279.36 g/mol
LogP0.87
Rot. Bonds2

About (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one

(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one (PubChem CID 98120616) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
PubChem CID98120616
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCS(=O)(=O)[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17NO3S/c16-14-12-6-7-19(17,18)13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyYMOCOSUPMYKHFE-STQMWFEESA-N
XLogP0.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 53497340
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
(4-benzyl-1,1-dioxo-1,4-thiazinan-2-yl)methanol
CID 130137485
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
CID 86812418
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one (CID 98120616) is (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCS(=O)(=O)[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is YMOCOSUPMYKHFE-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3S/c16-14-12-6-7-19(17,18)13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one?
(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 279.36 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 98120616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).