(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one

C14H16N2O3S — CID 11558376

IUPAC(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
SMILESCc1ccc([S@](=O)[C@]23N=N[C@@H](C)[C@@]2(C)COC3=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-4-6-11(7-5-9)20(18)14-12(17)19-8-13(14,3)10(2)15-16-14/h4-7,10H,8H2,1-3H3/t10-,13+,14-,20-/m0/s1
InChIKeyMFLSVRMUMOOMJC-BIOQBBGJSA-N
MW292.36 g/mol
LogP2.22
Rot. Bonds2

About (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one

(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one (PubChem CID 11558376) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
PubChem CID11558376
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
SMILESCc1ccc([S@](=O)[C@]23N=N[C@@H](C)[C@@]2(C)COC3=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-4-6-11(7-5-9)20(18)14-12(17)19-8-13(14,3)10(2)15-16-14/h4-7,10H,8H2,1-3H3/t10-,13+,14-,20-/m0/s1
InChIKeyMFLSVRMUMOOMJC-BIOQBBGJSA-N
XLogP2.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
(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
(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
(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
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 12031927
2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 64909174
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 46939367
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one?
The IUPAC name of (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one (CID 11558376) is (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one.
What is the SMILES notation for (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one?
The canonical SMILES for (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one is Cc1ccc([S@](=O)[C@]23N=N[C@@H](C)[C@@]2(C)COC3=O)cc1.
What is the InChIKey of (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one?
The InChIKey is MFLSVRMUMOOMJC-BIOQBBGJSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-4-6-11(7-5-9)20(18)14-12(17)19-8-13(14,3)10(2)15-16-14/h4-7,10H,8H2,1-3H3/t10-,13+,14-,20-/m0/s1.
What are the key properties of (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one?
(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one has a molecular weight of 292.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one is sourced from PubChem (CID 11558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).