(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol

C9H14F2O3S — CID 115043653

IUPAC(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol
SMILESO=S1(=O)CC2CC(F)(F)CC(C1)C2CO
InChIInChI=1S/C9H14F2O3S/c10-9(11)1-6-4-15(13,14)5-7(2-9)8(6)3-12/h6-8,12H,1-5H2
InChIKeyVBKHFTWLZDFIMH-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.68
Rot. Bonds1

About (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol

(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol (PubChem CID 115043653) has the molecular formula C9H14F2O3S and a molecular weight of 240.27 g/mol. Its IUPAC name is (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol.

Molecular Properties

Compound Name(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol
PubChem CID115043653
Molecular FormulaC9H14F2O3S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Name(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol
SMILESO=S1(=O)CC2CC(F)(F)CC(C1)C2CO
InChIInChI=1S/C9H14F2O3S/c10-9(11)1-6-4-15(13,14)5-7(2-9)8(6)3-12/h6-8,12H,1-5H2
InChIKeyVBKHFTWLZDFIMH-UHFFFAOYSA-N
XLogP0.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101751
3-(1,1-Dioxothian-3-yl)-2,2-difluoropropan-1-ol
CID 105485476
(7,7-Difluoro-3-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115025866
7,7-Difluoro-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115035491
(7-Fluoro-7-methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115041494
(3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115023659
(7-Methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115030941

Frequently Asked Questions

What is the IUPAC name of (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol?
The IUPAC name of (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol (CID 115043653) is (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol.
What is the SMILES notation for (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol?
The canonical SMILES for (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol is O=S1(=O)CC2CC(F)(F)CC(C1)C2CO.
What is the InChIKey of (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol?
The InChIKey is VBKHFTWLZDFIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3S/c10-9(11)1-6-4-15(13,14)5-7(2-9)8(6)3-12/h6-8,12H,1-5H2.
What are the key properties of (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol?
(7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol has a molecular weight of 240.27 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-difluoro-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)methanol is sourced from PubChem (CID 115043653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).