(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

C9H16O2S — CID 11148166

IUPAC(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESC[C@H]1S[C@H](C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O2S/c1-5-7-8(6(2)12-5)11-9(3,4)10-7/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1
InChIKeyPOVGVWXZPVLNJR-WCTZXXKLSA-N
MW188.29 g/mol
LogP2.03
Rot. Bonds

About (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 11148166) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID11148166
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESC[C@H]1S[C@H](C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O2S/c1-5-7-8(6(2)12-5)11-9(3,4)10-7/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1
InChIKeyPOVGVWXZPVLNJR-WCTZXXKLSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
2-(2-Methyl-1,3-dithiolan-2-yl)-2-propyl-1,3-dioxolane
CID 12296895
(3aS,4R,6R,6aS)-4,6-diethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 134992485
(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 15869435
6-Methoxymethyl-1,4-dioxa-7-thiaspiro[4,4]nonane
CID 21276496
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58320978
(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 67789132
(3aS,4R)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68324296
(3aS)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68330368
4-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5-oxide
CID 71127592
(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 71182251

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 11148166) is (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is C[C@H]1S[C@H](C)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is POVGVWXZPVLNJR-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-7-8(6(2)12-5)11-9(3,4)10-7/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 188.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 11148166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).