(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one

C15H17NOS — CID 14790931

IUPAC(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one
SMILESO=C1CC[C@@H]2[C@H]1[C@@H](c1ccccc1)[C@H]1CSCN21
InChIInChI=1S/C15H17NOS/c17-13-7-6-11-15(13)14(10-4-2-1-3-5-10)12-8-18-9-16(11)12/h1-5,11-12,14-15H,6-9H2/t11-,12-,14+,15-/m1/s1
InChIKeyHPRDIEHKTXKPID-RJZRQDKASA-N
MW259.37 g/mol
LogP2.51
Rot. Bonds1

About (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one

(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one (PubChem CID 14790931) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one.

Molecular Properties

Compound Name(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one
PubChem CID14790931
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one
SMILESO=C1CC[C@@H]2[C@H]1[C@@H](c1ccccc1)[C@H]1CSCN21
InChIInChI=1S/C15H17NOS/c17-13-7-6-11-15(13)14(10-4-2-1-3-5-10)12-8-18-9-16(11)12/h1-5,11-12,14-15H,6-9H2/t11-,12-,14+,15-/m1/s1
InChIKeyHPRDIEHKTXKPID-RJZRQDKASA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one with MolForge

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Related Compounds

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CID 11147997
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CID 11875147
(2R,3R,3aS,8aR)-1-benzyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
CID 124919074
(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 99023391
2-methyl-3-phenylcyclopentan-1-one
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CID 71565216
2,6-diphenyl-1,4-dithiane
CID 15501260
4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
CID 2829339
4-ethyl-2-phenylcyclohexan-1-one
CID 156783397
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
1-iodo-3-phenylazetidin-2-one
CID 54021409

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one?
The IUPAC name of (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one (CID 14790931) is (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one.
What is the SMILES notation for (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one?
The canonical SMILES for (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one is O=C1CC[C@@H]2[C@H]1[C@@H](c1ccccc1)[C@H]1CSCN21.
What is the InChIKey of (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one?
The InChIKey is HPRDIEHKTXKPID-RJZRQDKASA-N. The full InChI is InChI=1S/C15H17NOS/c17-13-7-6-11-15(13)14(10-4-2-1-3-5-10)12-8-18-9-16(11)12/h1-5,11-12,14-15H,6-9H2/t11-,12-,14+,15-/m1/s1.
What are the key properties of (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one?
(2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one has a molecular weight of 259.37 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S,8S)-7-phenyl-10-thia-1-azatricyclo[6.3.0.02,6]undecan-5-one is sourced from PubChem (CID 14790931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).