(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one

C14H16O3S — CID 102256268

IUPAC(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)[C@@]23C(=O)OC[C@]2(C)[C@H]3C)cc1
InChIInChI=1S/C14H16O3S/c1-9-4-6-11(7-5-9)18(16)14-10(2)13(14,3)8-17-12(14)15/h4-7,10H,8H2,1-3H3/t10-,13-,14+,18?/m1/s1
InChIKeyQABRSCAQYBFBDU-GFNJPROISA-N
MW264.35 g/mol
LogP2.05
Rot. Bonds2

About (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 102256268) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID102256268
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)[C@@]23C(=O)OC[C@]2(C)[C@H]3C)cc1
InChIInChI=1S/C14H16O3S/c1-9-4-6-11(7-5-9)18(16)14-10(2)13(14,3)8-17-12(14)15/h4-7,10H,8H2,1-3H3/t10-,13-,14+,18?/m1/s1
InChIKeyQABRSCAQYBFBDU-GFNJPROISA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
CID 11558376
(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 101376717
(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
CID 42642944
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
CID 10683890
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
CID 25067988
2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 12031927
(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 11088561
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 102256268) is (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one is Cc1ccc(S(=O)[C@@]23C(=O)OC[C@]2(C)[C@H]3C)cc1.
What is the InChIKey of (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is QABRSCAQYBFBDU-GFNJPROISA-N. The full InChI is InChI=1S/C14H16O3S/c1-9-4-6-11(7-5-9)18(16)14-10(2)13(14,3)8-17-12(14)15/h4-7,10H,8H2,1-3H3/t10-,13-,14+,18?/m1/s1.
What are the key properties of (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102256268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).