N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide

C11H18F3NO3S — CID 78883754

IUPACN-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18F3NO3S/c1-2-3-5-15(8-11(12,13)14)10(16)9-4-6-19(17,18)7-9/h9H,2-8H2,1H3
InChIKeySHGKDHPVRKACIV-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.61
Rot. Bonds5

About N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide

N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (PubChem CID 78883754) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
PubChem CID78883754
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC NameN-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18F3NO3S/c1-2-3-5-15(8-11(12,13)14)10(16)9-4-6-19(17,18)7-9/h9H,2-8H2,1H3
InChIKeySHGKDHPVRKACIV-UHFFFAOYSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The IUPAC name of N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (CID 78883754) is N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is CCCCN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The InChIKey is SHGKDHPVRKACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-2-3-5-15(8-11(12,13)14)10(16)9-4-6-19(17,18)7-9/h9H,2-8H2,1H3.
What are the key properties of N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 78883754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).