(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate

C11H14F4O2S2 — CID 122493344

IUPAC(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)SCC(F)(F)C(F)(F)CS1
InChIInChI=1S/C11H14F4O2S2/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9/h1,4-6H2,2-3H3
InChIKeyFQZANZIXAYDWGL-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.57
Rot. Bonds3

About (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate

(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate (PubChem CID 122493344) has the molecular formula C11H14F4O2S2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate
PubChem CID122493344
Molecular FormulaC11H14F4O2S2
Molecular Weight318.36 g/mol
Exact Mass318.04
IUPAC Name(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)SCC(F)(F)C(F)(F)CS1
InChIInChI=1S/C11H14F4O2S2/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9/h1,4-6H2,2-3H3
InChIKeyFQZANZIXAYDWGL-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate 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

[2-(2-methyloxiran-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141396871
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
methane;(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158025898
[2-(2-methylprop-2-enoyloxy)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141141914
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide
CID 160582087
(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate
CID 22891773
(4-ethyl-1-bicyclo[2.2.1]heptanyl)methyl 2-methylprop-2-enoate
CID 142040492
tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
CID 70385774
ethyl 2-methylprop-2-enoate
CID 130475774
hydroxymethyl 2-methylprop-2-enoate
CID 159274421

Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate (CID 122493344) is (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C)SCC(F)(F)C(F)(F)CS1.
What is the InChIKey of (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate?
The InChIKey is FQZANZIXAYDWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O2S2/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9/h1,4-6H2,2-3H3.
What are the key properties of (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate?
(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate has a molecular weight of 318.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 122493344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).