spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate

C16H23FO2S2 — CID 58108123

IUPACspiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C16H23FO2S2/c1-14(2,17)13(18)19-15-7-10-5-11(8-15)16(12(6-10)9-15)20-3-4-21-16/h10-12H,3-9H2,1-2H3
InChIKeyGNTZVIDATHZPEG-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.03
Rot. Bonds2

About spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate

spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate (PubChem CID 58108123) has the molecular formula C16H23FO2S2 and a molecular weight of 330.49 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
PubChem CID58108123
Molecular FormulaC16H23FO2S2
Molecular Weight330.49 g/mol
Exact Mass330.11
IUPAC Namespiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C16H23FO2S2/c1-14(2,17)13(18)19-15-7-10-5-11(8-15)16(12(6-10)9-15)20-3-4-21-16/h10-12H,3-9H2,1-2H3
InChIKeyGNTZVIDATHZPEG-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 118265580
[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 89393852
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118261393
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
CID 163467583
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate?
The IUPAC name of spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate (CID 58108123) is spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate.
What is the SMILES notation for spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate?
The canonical SMILES for spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.
What is the InChIKey of spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate?
The InChIKey is GNTZVIDATHZPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2S2/c1-14(2,17)13(18)19-15-7-10-5-11(8-15)16(12(6-10)9-15)20-3-4-21-16/h10-12H,3-9H2,1-2H3.
What are the key properties of spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate?
spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate has a molecular weight of 330.49 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 58108123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).