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

C20H18OS — CID 10590793

IUPAC(1R,5S,7R)-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+/m0/s1
InChIKeyRISXONBJQUPDBU-NLWGTHIKSA-N
MW306.43 g/mol
LogP4.54
Rot. Bonds4

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

(1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one (PubChem CID 10590793) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name(1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one
PubChem CID10590793
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name(1R,5S,7R)-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+/m0/s1
InChIKeyRISXONBJQUPDBU-NLWGTHIKSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one (CID 10590793) is (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for (1R,5S,7R)-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 (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is RISXONBJQUPDBU-NLWGTHIKSA-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+/m0/s1.
What are the key properties of (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one?
(1R,5S,7R)-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 (1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 10590793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).