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

C12H14F3NO3S2 — CID 136513409

IUPAC1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESO=C(C1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)8-16(6-10-2-1-4-20-10)11(17)9-3-5-21(18,19)7-9/h1-2,4,9H,3,5-8H2
InChIKeyWJGLBIUGVBIUIY-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.07
Rot. Bonds4

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

1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (PubChem CID 136513409) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
PubChem CID136513409
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC Name1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESO=C(C1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)8-16(6-10-2-1-4-20-10)11(17)9-3-5-21(18,19)7-9/h1-2,4,9H,3,5-8H2
InChIKeyWJGLBIUGVBIUIY-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (CID 136513409) is 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is O=C(C1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F.
What is the InChIKey of 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The InChIKey is WJGLBIUGVBIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c13-12(14,15)8-16(6-10-2-1-4-20-10)11(17)9-3-5-21(18,19)7-9/h1-2,4,9H,3,5-8H2.
What are the key properties of 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 136513409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).