(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one

C13H14O4S — CID 11459806

IUPAC(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@]23O[C@@]2(C)CCC3=O)cc1
InChIInChI=1S/C13H14O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)7-8-12(13,2)17-13/h3-6H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyURWFFGLRFRZPCW-STQMWFEESA-N
MW266.32 g/mol
LogP1.62
Rot. Bonds2

About (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11459806) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11459806
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@]23O[C@@]2(C)CCC3=O)cc1
InChIInChI=1S/C13H14O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)7-8-12(13,2)17-13/h3-6H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyURWFFGLRFRZPCW-STQMWFEESA-N
XLogP1.62
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350296
(1R,5S)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350298
(1R,5S)-5-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11299694
(1S,5R)-5-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11311255
(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 11357198
(1S,5R)-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11481767
6-Oxabicyclo[3.1.0]hexan-2-one, 1-[(4-methylphenyl)sulfonyl]-
CID 12164559
5-Methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12164561
(1R,5S)-5-methyl-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350295
(1S,5R)-5-methyl-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350297
(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
CID 122363986

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 11459806) is (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one is Cc1ccc(S(=O)(=O)[C@]23O[C@@]2(C)CCC3=O)cc1.
What is the InChIKey of (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is URWFFGLRFRZPCW-STQMWFEESA-N. The full InChI is InChI=1S/C13H14O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)7-8-12(13,2)17-13/h3-6H,7-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11459806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).