(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate

C13H16O5S — CID 69181464

IUPAC(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate
SMILESO=C(O)OC1(c2ccsc2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H16O5S/c14-11(15)18-12(10-1-8-19-9-10)2-4-13(5-3-12)16-6-7-17-13/h1,8-9H,2-7H2,(H,14,15)
InChIKeyLFQICDUBZADGCP-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.96
Rot. Bonds2

About (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate

(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate (PubChem CID 69181464) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate.

Molecular Properties

Compound Name(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate
PubChem CID69181464
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate
SMILESO=C(O)OC1(c2ccsc2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H16O5S/c14-11(15)18-12(10-1-8-19-9-10)2-4-13(5-3-12)16-6-7-17-13/h1,8-9H,2-7H2,(H,14,15)
InChIKeyLFQICDUBZADGCP-UHFFFAOYSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate?
The IUPAC name of (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate (CID 69181464) is (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate.
What is the SMILES notation for (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate?
The canonical SMILES for (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate is O=C(O)OC1(c2ccsc2)CCC2(CC1)OCCO2.
What is the InChIKey of (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate?
The InChIKey is LFQICDUBZADGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c14-11(15)18-12(10-1-8-19-9-10)2-4-13(5-3-12)16-6-7-17-13/h1,8-9H,2-7H2,(H,14,15).
What are the key properties of (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate?
(8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate has a molecular weight of 284.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-thiophen-3-yl-1,4-dioxaspiro[4.5]decan-8-yl) hydrogen carbonate is sourced from PubChem (CID 69181464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).