(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C16H19NOS — CID 10564203

IUPAC(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1
InChIInChI=1S/C16H19NOS/c1-4-13-14(18)17-10-15(2,3)11-19-16(13,17)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,16+/m0/s1
InChIKeyBLXGMZHVKJOHOR-XJKSGUPXSA-N
MW273.40 g/mol
LogP3.26
Rot. Bonds2

About (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 10564203) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID10564203
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1
InChIInChI=1S/C16H19NOS/c1-4-13-14(18)17-10-15(2,3)11-19-16(13,17)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,16+/m0/s1
InChIKeyBLXGMZHVKJOHOR-XJKSGUPXSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

6-Benzyl-4-methyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 14869288
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 101397901
(3S,4R)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919527
(3S,4S)-1-ethyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 134919576
[(1R,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
CID 135015328
Methyl 2-(1-benzyl-2-oxo-1-azaspiro[3.5]nonane-3-carbonyl)sulfanylacetate
CID 178250738
N-benzyl-N-methyl-3-[1-(tetrahydro-3-thienyl)-4-piperidinyl]propanamide
CID 45241984
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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 10564203) is (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is C=C[C@H]1C(=O)N2CC(C)(C)CS[C@]12c1ccccc1.
What is the InChIKey of (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is BLXGMZHVKJOHOR-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H19NOS/c1-4-13-14(18)17-10-15(2,3)11-19-16(13,17)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,16+/m0/s1.
What are the key properties of (6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 273.40 g/mol, XLogP of 3.26, 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-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10564203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).