[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate

C13H21FO3S2 — CID 118262043

IUPAC[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC1CCCCC12SCC(CO)S2
InChIInChI=1S/C13H21FO3S2/c1-12(2,14)11(16)17-10-5-3-4-6-13(10)18-8-9(7-15)19-13/h9-10,15H,3-8H2,1-2H3
InChIKeyNPFSVEXYRORNQG-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.76
Rot. Bonds3

About [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate

[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate (PubChem CID 118262043) has the molecular formula C13H21FO3S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate
PubChem CID118262043
Molecular FormulaC13H21FO3S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC1CCCCC12SCC(CO)S2
InChIInChI=1S/C13H21FO3S2/c1-12(2,14)11(16)17-10-5-3-4-6-13(10)18-8-9(7-15)19-13/h9-10,15H,3-8H2,1-2H3
InChIKeyNPFSVEXYRORNQG-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate?
The IUPAC name of [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate (CID 118262043) is [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate.
What is the SMILES notation for [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate?
The canonical SMILES for [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OC1CCCCC12SCC(CO)S2.
What is the InChIKey of [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate?
The InChIKey is NPFSVEXYRORNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO3S2/c1-12(2,14)11(16)17-10-5-3-4-6-13(10)18-8-9(7-15)19-13/h9-10,15H,3-8H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate?
[3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate has a molecular weight of 308.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1,4-dithiaspiro[4.5]decan-6-yl] 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 118262043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).