4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide

C10H17F3N2OS — CID 79948744

IUPAC4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESCC1(C)CCSCC1(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C10H17F3N2OS/c1-8(2)3-4-17-6-9(8,7(14)16)15-5-10(11,12)13/h15H,3-6H2,1-2H3,(H2,14,16)
InChIKeyRNPXPGUWDCUZKS-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.53
Rot. Bonds3

About 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide

4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (PubChem CID 79948744) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
PubChem CID79948744
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESCC1(C)CCSCC1(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C10H17F3N2OS/c1-8(2)3-4-17-6-9(8,7(14)16)15-5-10(11,12)13/h15H,3-6H2,1-2H3,(H2,14,16)
InChIKeyRNPXPGUWDCUZKS-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The IUPAC name of 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (CID 79948744) is 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.
What is the SMILES notation for 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The canonical SMILES for 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is CC1(C)CCSCC1(NCC(F)(F)F)C(N)=O.
What is the InChIKey of 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The InChIKey is RNPXPGUWDCUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c1-8(2)3-4-17-6-9(8,7(14)16)15-5-10(11,12)13/h15H,3-6H2,1-2H3,(H2,14,16).
What are the key properties of 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide has a molecular weight of 270.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is sourced from PubChem (CID 79948744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).