(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one

C20H18OS — CID 101065560

IUPAC(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1[C@@H]2CC=C[C@@H]2[C@]1(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H18OS/c21-19-17-12-7-13-18(17)20(19,14-15-8-3-1-4-9-15)22-16-10-5-2-6-11-16/h1-11,13,17-18H,12,14H2/t17-,18+,20+/m1/s1
InChIKeyRISXONBJQUPDBU-HBFSDRIKSA-N
MW306.43 g/mol
LogP4.54
Rot. Bonds4

About (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one

(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one (PubChem CID 101065560) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one
PubChem CID101065560
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1[C@@H]2CC=C[C@@H]2[C@]1(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H18OS/c21-19-17-12-7-13-18(17)20(19,14-15-8-3-1-4-9-15)22-16-10-5-2-6-11-16/h1-11,13,17-18H,12,14H2/t17-,18+,20+/m1/s1
InChIKeyRISXONBJQUPDBU-HBFSDRIKSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.54
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

(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
7-fluoro-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 134919860
ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate
CID 10020523
5,5-dibenzyl-1,3-diazinan-2-one
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(2-methylcyclopent-3-en-1-yl)benzene
CID 85085291
6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene
CID 135002185
benzyl-dimethyl-(1-phenylsulfanylcyclopropyl)silane
CID 15262973
2-benzyl-2-(methylamino)cyclopropan-1-one
CID 137398980
4,4-dibenzylpyrrolidin-2-one
CID 66107814
2-cyclobut-2-en-1-ylethylbenzene
CID 121007170
(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one
CID 10754455
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one (CID 101065560) is (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one is O=C1[C@@H]2CC=C[C@@H]2[C@]1(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is RISXONBJQUPDBU-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H18OS/c21-19-17-12-7-13-18(17)20(19,14-15-8-3-1-4-9-15)22-16-10-5-2-6-11-16/h1-11,13,17-18H,12,14H2/t17-,18+,20+/m1/s1.
What are the key properties of (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
(1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 306.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 101065560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).