9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane

C15H24BFO3S — CID 171113626

IUPAC9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane
SMILESCC1(C)OB(C(F)=C2CCOC3(CCSC3)C2)OC1(C)C
InChIInChI=1S/C15H24BFO3S/c1-13(2)14(3,4)20-16(19-13)12(17)11-5-7-18-15(9-11)6-8-21-10-15/h5-10H2,1-4H3
InChIKeyLHELZLZFFXCXMR-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.53
Rot. Bonds1

About 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane

9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 171113626) has the molecular formula C15H24BFO3S and a molecular weight of 314.23 g/mol. Its IUPAC name is 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane
PubChem CID171113626
Molecular FormulaC15H24BFO3S
Molecular Weight314.23 g/mol
Exact Mass314.15
IUPAC Name9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane
SMILESCC1(C)OB(C(F)=C2CCOC3(CCSC3)C2)OC1(C)C
InChIInChI=1S/C15H24BFO3S/c1-13(2)14(3,4)20-16(19-13)12(17)11-5-7-18-15(9-11)6-8-21-10-15/h5-10H2,1-4H3
InChIKeyLHELZLZFFXCXMR-UHFFFAOYSA-N
XLogP3.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
3-[2-(6-oxa-2-thiaspiro[4.5]decan-9-ylidene)propyl]morpholine
CID 104855452
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
CID 171113812
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-propylpiperidine
CID 171112005
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
4,4-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-ol
CID 79913693
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630
(1-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 106830971
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974

Frequently Asked Questions

What is the IUPAC name of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane (CID 171113626) is 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane is CC1(C)OB(C(F)=C2CCOC3(CCSC3)C2)OC1(C)C.
What is the InChIKey of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is LHELZLZFFXCXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFO3S/c1-13(2)14(3,4)20-16(19-13)12(17)11-5-7-18-15(9-11)6-8-21-10-15/h5-10H2,1-4H3.
What are the key properties of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane?
9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 314.23 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 171113626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).