(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole

C15H18O4S2 — CID 11131214

IUPAC(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3OC(C)(C)O[C@H]3CS2)cc1
InChIInChI=1S/C15H18O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-8,12-13H,9H2,1-3H3/t12-,13+/m1/s1
InChIKeyUDHRRLVIZAQYHM-OLZOCXBDSA-N
MW326.44 g/mol
LogP2.88
Rot. Bonds2

About (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole

(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole (PubChem CID 11131214) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
PubChem CID11131214
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Name(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3OC(C)(C)O[C@H]3CS2)cc1
InChIInChI=1S/C15H18O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-8,12-13H,9H2,1-3H3/t12-,13+/m1/s1
InChIKeyUDHRRLVIZAQYHM-OLZOCXBDSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane
CID 10928767
(3aS,7aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10969450
[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate
CID 11034383
[(4R,5S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11155202
2-[4-(4-Methylphenyl)sulfonyl-2,3-dihydrofuran-5-yl]-1,3-dioxane
CID 11255349
Carbonic acid ethyl 2-(tosylmethyl)prop-2-enyl ester
CID 13350795
[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13550243
2-[2-(4-Methylphenyl)sulfonyl-2-methylsulfanylethyl]-1,3-dioxolane
CID 13662191
1-[(E)-3,3-dimethoxybut-1-enyl]sulfonyl-4-methylbenzene
CID 13976596

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole (CID 11131214) is (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole is Cc1ccc(S(=O)(=O)C2=C[C@H]3OC(C)(C)O[C@H]3CS2)cc1.
What is the InChIKey of (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The InChIKey is UDHRRLVIZAQYHM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-8,12-13H,9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole has a molecular weight of 326.44 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole is sourced from PubChem (CID 11131214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).