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

C12H20F3NO3S — CID 56826276

IUPACN-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO3S/c1-11(2,3)7-16(8-12(13,14)15)10(17)9-4-5-20(18,19)6-9/h9H,4-8H2,1-3H3
InChIKeyKMFFPQFLOBQDAA-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.86
Rot. Bonds3

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

N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (PubChem CID 56826276) has the molecular formula C12H20F3NO3S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
PubChem CID56826276
Molecular FormulaC12H20F3NO3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC NameN-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO3S/c1-11(2,3)7-16(8-12(13,14)15)10(17)9-4-5-20(18,19)6-9/h9H,4-8H2,1-3H3
InChIKeyKMFFPQFLOBQDAA-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylbutanamide
CID 7613961
N-(1-cyclopropylethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 71899349
N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 75424356
[1,1-Dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone
CID 126840779
N-[(1,1-dioxothiolan-3-yl)methyl]-N,2,3,3-tetramethylbutanamide
CID 136527412
2-cyclopentylsulfonyl-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 164642748
N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
CID 87315617
1-[3-(Trifluoromethylsulfonyl)propyl]pyrrolidin-2-one
CID 140119574
1-(6,6-Dioxo-6lambda6-thia-2-azaspiro[3.4]octan-2-yl)-2,2,2-trifluoroethanone
CID 164729653
N-methyl-1,1-dioxo-N-(1,1,1-trifluoropropan-2-yl)thiane-4-carboxamide
CID 167302908
N-methyl-1,1-dioxo-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]thiane-4-carboxamide
CID 172188801
4-Ethylsulfonyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
CID 175932016

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (CID 56826276) is N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is CC(C)(C)CN(CC(F)(F)F)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The InChIKey is KMFFPQFLOBQDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3S/c1-11(2,3)7-16(8-12(13,14)15)10(17)9-4-5-20(18,19)6-9/h9H,4-8H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 56826276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).