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

C9H16F3NO2S — CID 107494906

IUPACN-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(2)7(16)8(15)13(3-4-14)5-9(10,11)12/h6-7,14,16H,3-5H2,1-2H3
InChIKeyJZUGMFDCNIABNM-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.32
Rot. Bonds5

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

N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107494906) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107494906
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC NameN-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(2)7(16)8(15)13(3-4-14)5-9(10,11)12/h6-7,14,16H,3-5H2,1-2H3
InChIKeyJZUGMFDCNIABNM-UHFFFAOYSA-N
XLogP1.32
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107494906) is N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(S)C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is JZUGMFDCNIABNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-6(2)7(16)8(15)13(3-4-14)5-9(10,11)12/h6-7,14,16H,3-5H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 259.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107494906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).