N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C9H16F3NOS — CID 107026673

IUPACN-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C(S)C(C)C
InChIInChI=1S/C9H16F3NOS/c1-4-13(5-9(10,11)12)8(14)7(15)6(2)3/h6-7,15H,4-5H2,1-3H3
InChIKeyQFANYSXDEALWNE-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.35
Rot. Bonds4

About N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107026673) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107026673
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C(S)C(C)C
InChIInChI=1S/C9H16F3NOS/c1-4-13(5-9(10,11)12)8(14)7(15)6(2)3/h6-7,15H,4-5H2,1-3H3
InChIKeyQFANYSXDEALWNE-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107026673) is N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CCN(CC(F)(F)F)C(=O)C(S)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is QFANYSXDEALWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-4-13(5-9(10,11)12)8(14)7(15)6(2)3/h6-7,15H,4-5H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 243.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107026673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).