3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol

C11H16O4S — CID 83825148

IUPAC3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol
SMILESCc1ccc(CC2(O)CCCS(=O)(=O)C2)o1
InChIInChI=1S/C11H16O4S/c1-9-3-4-10(15-9)7-11(12)5-2-6-16(13,14)8-11/h3-4,12H,2,5-8H2,1H3
InChIKeyGEDFIRKOOIATNZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.07
Rot. Bonds2

About 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol

3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol (PubChem CID 83825148) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol
PubChem CID83825148
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol
SMILESCc1ccc(CC2(O)CCCS(=O)(=O)C2)o1
InChIInChI=1S/C11H16O4S/c1-9-3-4-10(15-9)7-11(12)5-2-6-16(13,14)8-11/h3-4,12H,2,5-8H2,1H3
InChIKeyGEDFIRKOOIATNZ-UHFFFAOYSA-N
XLogP1.07
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol?
The IUPAC name of 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol (CID 83825148) is 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol is Cc1ccc(CC2(O)CCCS(=O)(=O)C2)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol?
The InChIKey is GEDFIRKOOIATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-9-3-4-10(15-9)7-11(12)5-2-6-16(13,14)8-11/h3-4,12H,2,5-8H2,1H3.
What are the key properties of 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol?
3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol has a molecular weight of 244.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methyl]-1,1-dioxothian-3-ol is sourced from PubChem (CID 83825148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).