1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol

C9H16O4S — CID 18446723

IUPAC1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
SMILESCC1(C)OC2CSC(C(O)CO)C2O1
InChIInChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3
InChIKeyYSGGUGVSXFYQDO-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.02
Rot. Bonds2

About 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol

1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol (PubChem CID 18446723) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
PubChem CID18446723
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
SMILESCC1(C)OC2CSC(C(O)CO)C2O1
InChIInChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3
InChIKeyYSGGUGVSXFYQDO-UHFFFAOYSA-N
XLogP-0.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol?
The IUPAC name of 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol (CID 18446723) is 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol?
The canonical SMILES for 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol is CC1(C)OC2CSC(C(O)CO)C2O1.
What is the InChIKey of 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol?
The InChIKey is YSGGUGVSXFYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2)12-6-4-14-8(5(11)3-10)7(6)13-9/h5-8,10-11H,3-4H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol?
1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol has a molecular weight of 220.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol is sourced from PubChem (CID 18446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).