6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C15H17NOS — CID 601132

IUPAC6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C(C)C1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C15H17NOS/c1-11(2)13-14(17)16-9-6-10-18-15(13,16)12-7-4-3-5-8-12/h3-5,7-8,13H,1,6,9-10H2,2H3
InChIKeyBSBPKQBBBLAANS-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.01
Rot. Bonds2

About 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one

6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 601132) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID601132
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESC=C(C)C1C(=O)N2CCCSC12c1ccccc1
InChIInChI=1S/C15H17NOS/c1-11(2)13-14(17)16-9-6-10-18-15(13,16)12-7-4-3-5-8-12/h3-5,7-8,13H,1,6,9-10H2,2H3
InChIKeyBSBPKQBBBLAANS-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.01
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

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CID 72118349
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CID 15035836
4-Methylthio-1-benzyl-azetidin-2-one
CID 18782009
(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

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 601132) is 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one is C=C(C)C1C(=O)N2CCCSC12c1ccccc1.
What is the InChIKey of 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is BSBPKQBBBLAANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11(2)13-14(17)16-9-6-10-18-15(13,16)12-7-4-3-5-8-12/h3-5,7-8,13H,1,6,9-10H2,2H3.
What are the key properties of 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 259.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 601132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).