2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol

C12H12O4S2 — CID 53233121

IUPAC2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol
SMILESCS(=O)CC(O)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C12H12O4S2/c1-18(14)5-8(13)12-3-7-2-9-10(16-6-15-9)4-11(7)17-12/h2-4,8,13H,5-6H2,1H3
InChIKeyFWPLFTRUTJODKP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.04
Rot. Bonds3

About 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol

2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol (PubChem CID 53233121) has the molecular formula C12H12O4S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol.

Molecular Properties

Compound Name2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol
PubChem CID53233121
Molecular FormulaC12H12O4S2
Molecular Weight284.36 g/mol
Exact Mass284.02
IUPAC Name2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol
SMILESCS(=O)CC(O)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C12H12O4S2/c1-18(14)5-8(13)12-3-7-2-9-10(16-6-15-9)4-11(7)17-12/h2-4,8,13H,5-6H2,1H3
InChIKeyFWPLFTRUTJODKP-UHFFFAOYSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol?
The IUPAC name of 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol (CID 53233121) is 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol.
What is the SMILES notation for 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol?
The canonical SMILES for 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol is CS(=O)CC(O)c1cc2cc3c(cc2s1)OCO3.
What is the InChIKey of 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol?
The InChIKey is FWPLFTRUTJODKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S2/c1-18(14)5-8(13)12-3-7-2-9-10(16-6-15-9)4-11(7)17-12/h2-4,8,13H,5-6H2,1H3.
What are the key properties of 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol?
2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol has a molecular weight of 284.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-thieno[2,3-f][1,3]benzodioxol-6-ylethanol is sourced from PubChem (CID 53233121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).