(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one

C11H16O3S — CID 102364655

IUPAC(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCSCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C11H16O3S/c1-11-5-3-8(12)7-9(11)13-10(14-11)4-6-15-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyMUEUIFPORFCARJ-HBNTYKKESA-N
MW228.31 g/mol
LogP1.77
Rot. Bonds3

About (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 102364655) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID102364655
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCSCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C11H16O3S/c1-11-5-3-8(12)7-9(11)13-10(14-11)4-6-15-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyMUEUIFPORFCARJ-HBNTYKKESA-N
XLogP1.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one with MolForge

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Related Compounds

(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364656
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
2,7a-Dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 13398825

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one (CID 102364655) is (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one is CSCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1.
What is the InChIKey of (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is MUEUIFPORFCARJ-HBNTYKKESA-N. The full InChI is InChI=1S/C11H16O3S/c1-11-5-3-8(12)7-9(11)13-10(14-11)4-6-15-2/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 228.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 102364655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).