N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C8H14F3NOS — CID 107023494

IUPACN,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-5(2)6(14)7(13)12(3)4-8(9,10)11/h5-6,14H,4H2,1-3H3
InChIKeyJKQOTBDQVFGLAP-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.96
Rot. Bonds3

About N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107023494) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107023494
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC NameN,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-5(2)6(14)7(13)12(3)4-8(9,10)11/h5-6,14H,4H2,1-3H3
InChIKeyJKQOTBDQVFGLAP-UHFFFAOYSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.96
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,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107023494) is N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(S)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is JKQOTBDQVFGLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-5(2)6(14)7(13)12(3)4-8(9,10)11/h5-6,14H,4H2,1-3H3.
What are the key properties of N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 229.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).