(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one

C13H14N2O3S — CID 101376717

IUPAC(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
SMILESCc1ccc(S(=O)[C@@]23N=N[C@@H](C)[C@@H]2COC3=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-8-3-5-10(6-4-8)19(17)13-11(7-18-12(13)16)9(2)14-15-13/h3-6,9,11H,7H2,1-2H3/t9-,11-,13-,19?/m0/s1
InChIKeyABXYYIQESNWMMP-IWRQCTRGSA-N
MW278.33 g/mol
LogP1.83
Rot. Bonds2

About (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one

(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one (PubChem CID 101376717) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
PubChem CID101376717
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
SMILESCc1ccc(S(=O)[C@@]23N=N[C@@H](C)[C@@H]2COC3=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-8-3-5-10(6-4-8)19(17)13-11(7-18-12(13)16)9(2)14-15-13/h3-6,9,11H,7H2,1-2H3/t9-,11-,13-,19?/m0/s1
InChIKeyABXYYIQESNWMMP-IWRQCTRGSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
CID 42642944
(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
(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
CID 11558376
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
CID 25067988
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 46939367
(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile
CID 101155483
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101375794
(1R,2S,5S,6R)-5-ethoxy-2-[(S)-(4-methylphenyl)sulfinyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11674720

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The IUPAC name of (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one (CID 101376717) is (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one.
What is the SMILES notation for (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The canonical SMILES for (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one is Cc1ccc(S(=O)[C@@]23N=N[C@@H](C)[C@@H]2COC3=O)cc1.
What is the InChIKey of (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The InChIKey is ABXYYIQESNWMMP-IWRQCTRGSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-3-5-10(6-4-8)19(17)13-11(7-18-12(13)16)9(2)14-15-13/h3-6,9,11H,7H2,1-2H3/t9-,11-,13-,19?/m0/s1.
What are the key properties of (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one has a molecular weight of 278.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 101376717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).