(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one

C13H14O3S — CID 134925576

IUPAC(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCc1ccc(S(=O)[C@@]23O[C@@H]2CCCC3=O)cc1
InChIInChI=1S/C13H14O3S/c1-9-5-7-10(8-6-9)17(15)13-11(14)3-2-4-12(13)16-13/h5-8,12H,2-4H2,1H3/t12-,13-,17?/m1/s1
InChIKeyDCVUAXKXRGKRKD-NURAXWSTSA-N
MW250.32 g/mol
LogP1.95
Rot. Bonds2

About (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one

(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 134925576) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID134925576
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCc1ccc(S(=O)[C@@]23O[C@@H]2CCCC3=O)cc1
InChIInChI=1S/C13H14O3S/c1-9-5-7-10(8-6-9)17(15)13-11(14)3-2-4-12(13)16-13/h5-8,12H,2-4H2,1H3/t12-,13-,17?/m1/s1
InChIKeyDCVUAXKXRGKRKD-NURAXWSTSA-N
XLogP1.95
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134925724
(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10489986
1-(Benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 10658455
(1S,6R)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10681294
(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

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 134925576) is (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one is Cc1ccc(S(=O)[C@@]23O[C@@H]2CCCC3=O)cc1.
What is the InChIKey of (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is DCVUAXKXRGKRKD-NURAXWSTSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9-5-7-10(8-6-9)17(15)13-11(14)3-2-4-12(13)16-13/h5-8,12H,2-4H2,1H3/t12-,13-,17?/m1/s1.
What are the key properties of (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 250.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 134925576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).