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

C7H12O2S — CID 15869435

IUPAC(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2CSC[C@H]2O1
InChIInChI=1S/C7H12O2S/c1-7(2)8-5-3-10-4-6(5)9-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyZTNZFIAWRNNHKN-OLQVQODUSA-N
MW160.24 g/mol
LogP1.25
Rot. Bonds

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

(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 15869435) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID15869435
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2CSC[C@H]2O1
InChIInChI=1S/C7H12O2S/c1-7(2)8-5-3-10-4-6(5)9-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyZTNZFIAWRNNHKN-OLQVQODUSA-N
XLogP1.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 15869435) is (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC1(C)O[C@H]2CSC[C@H]2O1.
What is the InChIKey of (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is ZTNZFIAWRNNHKN-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12O2S/c1-7(2)8-5-3-10-4-6(5)9-7/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 160.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 15869435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).