N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide

C13H22F3NO4S — CID 126840459

IUPACN-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
SMILESCCOCC(NC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C13H22F3NO4S/c1-4-21-5-11(8(2)3)17-12(18)9-6-22(19,20)7-10(9)13(14,15)16/h8-11H,4-7H2,1-3H3,(H,17,18)
InChIKeyRNPDXJKDUOUWKS-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.39
Rot. Bonds6

About N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide

N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide (PubChem CID 126840459) has the molecular formula C13H22F3NO4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
PubChem CID126840459
Molecular FormulaC13H22F3NO4S
Molecular Weight345.38 g/mol
Exact Mass345.12
IUPAC NameN-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide
SMILESCCOCC(NC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C13H22F3NO4S/c1-4-21-5-11(8(2)3)17-12(18)9-6-22(19,20)7-10(9)13(14,15)16/h8-11H,4-7H2,1-3H3,(H,17,18)
InChIKeyRNPDXJKDUOUWKS-UHFFFAOYSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The IUPAC name of N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide (CID 126840459) is N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The canonical SMILES for N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide is CCOCC(NC(=O)C1CS(=O)(=O)CC1C(F)(F)F)C(C)C.
What is the InChIKey of N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
The InChIKey is RNPDXJKDUOUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4S/c1-4-21-5-11(8(2)3)17-12(18)9-6-22(19,20)7-10(9)13(14,15)16/h8-11H,4-7H2,1-3H3,(H,17,18).
What are the key properties of N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide?
N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-3-methylbutan-2-yl)-1,1-dioxo-4-(trifluoromethyl)thiolane-3-carboxamide is sourced from PubChem (CID 126840459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).