(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C14H15NOS — CID 10752896

IUPAC(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CCCS[C@]12c1ccccc1
InChIInChI=1S/C14H15NOS/c1-2-12-13(16)15-9-6-10-17-14(12,15)11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,9-10H2/t12-,14+/m0/s1
InChIKeyOLUSIXXDGAXSEK-GXTWGEPZSA-N
MW245.35 g/mol
LogP2.62
Rot. Bonds2

About (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10752896) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10752896
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CCCS[C@]12c1ccccc1
InChIInChI=1S/C14H15NOS/c1-2-12-13(16)15-9-6-10-17-14(12,15)11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,9-10H2/t12-,14+/m0/s1
InChIKeyOLUSIXXDGAXSEK-GXTWGEPZSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4H-1,3-Thiazin-4-one, tetrahydro-3-methyl-2-phenyl-
CID 101177
6-Benzyl-4-methyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869288
7-Benzoyl-3-thia-7-azabicyclo[3.3.1]nonane
CID 15035836
4-Methylthio-1-benzyl-azetidin-2-one
CID 18782009
[(1R,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
CID 135015328
4,6-Dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869285
6-Ethyl-4-methyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869286
cis-7-(1-Methylethenyl)-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 22217562
(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 101397903
1-Benzyl-3-benzylsulfanyl-4-phenylazetidin-2-one
CID 14416379
1-Benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one
CID 14416382
1-Benzyl-3-benzylsulfanyl-3-methyl-4-phenylazetidin-2-one
CID 14416383

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10752896) is (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is C=C[C@H]1C(=O)N2CCCS[C@]12c1ccccc1.
What is the InChIKey of (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is OLUSIXXDGAXSEK-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15NOS/c1-2-12-13(16)15-9-6-10-17-14(12,15)11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,9-10H2/t12-,14+/m0/s1.
What are the key properties of (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 245.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10752896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).