(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one

C14H15ClOS — CID 134937921

IUPAC(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
SMILESO=C1[C@@H]2CC[C@@H]([C@H](Cl)C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H15ClOS/c15-12-8-9-6-7-11(12)14(13(9)16)17-10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/t9-,11+,12-,14+/m1/s1
InChIKeyQHEZECZPQAZDMQ-LEKOTGGOSA-N
MW266.79 g/mol
LogP3.75
Rot. Bonds2

About (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one

(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one (PubChem CID 134937921) has the molecular formula C14H15ClOS and a molecular weight of 266.79 g/mol. Its IUPAC name is (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
PubChem CID134937921
Molecular FormulaC14H15ClOS
Molecular Weight266.79 g/mol
Exact Mass266.05
IUPAC Name(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
SMILESO=C1[C@@H]2CC[C@@H]([C@H](Cl)C2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H15ClOS/c15-12-8-9-6-7-11(12)14(13(9)16)17-10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/t9-,11+,12-,14+/m1/s1
InChIKeyQHEZECZPQAZDMQ-LEKOTGGOSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one (CID 134937921) is (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one is O=C1[C@@H]2CC[C@@H]([C@H](Cl)C2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The InChIKey is QHEZECZPQAZDMQ-LEKOTGGOSA-N. The full InChI is InChI=1S/C14H15ClOS/c15-12-8-9-6-7-11(12)14(13(9)16)17-10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/t9-,11+,12-,14+/m1/s1.
What are the key properties of (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
(1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one has a molecular weight of 266.79 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-5-chloro-3-phenylsulfanylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 134937921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).