[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol

C8H14O3S — CID 11063220

IUPAC[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2CO)O1
InChIInChI=1S/C8H14O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyYCABSTBYVZTCQI-XVMARJQXSA-N
MW190.26 g/mol
LogP0.61
Rot. Bonds1

About [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol

[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol (PubChem CID 11063220) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
PubChem CID11063220
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2CO)O1
InChIInChI=1S/C8H14O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyYCABSTBYVZTCQI-XVMARJQXSA-N
XLogP0.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol?
The IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol (CID 11063220) is [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol is CC1(C)O[C@H]2[C@H](CS[C@@H]2CO)O1.
What is the InChIKey of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol?
The InChIKey is YCABSTBYVZTCQI-XVMARJQXSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(2)10-5-4-12-6(3-9)7(5)11-8/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol?
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol has a molecular weight of 190.26 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol is sourced from PubChem (CID 11063220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).