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

C12H18F3NO3S — CID 97319650

IUPAC(3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N(CC(F)(F)F)C1CCCC1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)8-16(10-3-1-2-4-10)11(17)9-5-6-20(18,19)7-9/h9-10H,1-8H2/t9-/m1/s1
InChIKeyWHWXAPCLVWFLBM-SECBINFHSA-N
MW313.34 g/mol
LogP1.75
Rot. Bonds3

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

(3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (PubChem CID 97319650) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
PubChem CID97319650
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name(3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N(CC(F)(F)F)C1CCCC1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)8-16(10-3-1-2-4-10)11(17)9-5-6-20(18,19)7-9/h9-10H,1-8H2/t9-/m1/s1
InChIKeyWHWXAPCLVWFLBM-SECBINFHSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (CID 97319650) is (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is O=C([C@@H]1CCS(=O)(=O)C1)N(CC(F)(F)F)C1CCCC1.
What is the InChIKey of (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The InChIKey is WHWXAPCLVWFLBM-SECBINFHSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)8-16(10-3-1-2-4-10)11(17)9-5-6-20(18,19)7-9/h9-10H,1-8H2/t9-/m1/s1.
What are the key properties of (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
(3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 97319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).