(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H22O2S — CID 100975825

IUPAC(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(SC3CCCCC3)C=C[C@H]1O2
InChIInChI=1S/C15H22O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13+,15-/m0/s1
InChIKeyABRHGBUDCXQZLW-MEDZGJRSSA-N
MW266.41 g/mol
LogP3.56
Rot. Bonds2

About (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100975825) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100975825
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(SC3CCCCC3)C=C[C@H]1O2
InChIInChI=1S/C15H22O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13+,15-/m0/s1
InChIKeyABRHGBUDCXQZLW-MEDZGJRSSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100975825) is (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@@]2(SC3CCCCC3)C=C[C@H]1O2.
What is the InChIKey of (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ABRHGBUDCXQZLW-MEDZGJRSSA-N. The full InChI is InChI=1S/C15H22O2S/c1-10-13-8-9-15(17-13,11(2)14(10)16)18-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13+,15-/m0/s1.
What are the key properties of (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 266.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-1-cyclohexylsulfanyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100975825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).