(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol

C15H24F2O4S — CID 144518092

IUPAC(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol
SMILESCCC1CC2(OC(=O)C(F)(F)S)CC(C)CC(C2)C1=O.CO
InChIInChI=1S/C14H20F2O3S.CH4O/c1-3-9-6-13(19-12(18)14(15,16)20)5-8(2)4-10(7-13)11(9)17;1-2/h8-10,20H,3-7H2,1-2H3;2H,1H3
InChIKeyUZRFWBULQOJPHZ-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.83
Rot. Bonds3

About (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol

(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol (PubChem CID 144518092) has the molecular formula C15H24F2O4S and a molecular weight of 338.42 g/mol. Its IUPAC name is (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol.

Molecular Properties

Compound Name(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol
PubChem CID144518092
Molecular FormulaC15H24F2O4S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol
SMILESCCC1CC2(OC(=O)C(F)(F)S)CC(C)CC(C2)C1=O.CO
InChIInChI=1S/C14H20F2O3S.CH4O/c1-3-9-6-13(19-12(18)14(15,16)20)5-8(2)4-10(7-13)11(9)17;1-2/h8-10,20H,3-7H2,1-2H3;2H,1H3
InChIKeyUZRFWBULQOJPHZ-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 163460881
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 162573230
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride
CID 163957576

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol?
The IUPAC name of (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol (CID 144518092) is (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol.
What is the SMILES notation for (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol?
The canonical SMILES for (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol is CCC1CC2(OC(=O)C(F)(F)S)CC(C)CC(C2)C1=O.CO.
What is the InChIKey of (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol?
The InChIKey is UZRFWBULQOJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3S.CH4O/c1-3-9-6-13(19-12(18)14(15,16)20)5-8(2)4-10(7-13)11(9)17;1-2/h8-10,20H,3-7H2,1-2H3;2H,1H3.
What are the key properties of (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol?
(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol has a molecular weight of 338.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol is sourced from PubChem (CID 144518092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).