2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide

C11H12F3NO2S — CID 81341154

IUPAC2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1ccc(SCC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2S/c1-8-2-4-9(5-3-8)18-6-10(16)15-17-7-11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJQVQXYPHQQFAQN-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.70
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide

2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 81341154) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
PubChem CID81341154
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1ccc(SCC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2S/c1-8-2-4-9(5-3-8)18-6-10(16)15-17-7-11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJQVQXYPHQQFAQN-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
N-(2-amino-2-methylpropyl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119625677
4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81341007
tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
CID 2219793
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
CID 81341084
methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
CID 43431443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide (CID 81341154) is 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide is Cc1ccc(SCC(=O)NOCC(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is JQVQXYPHQQFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-8-2-4-9(5-3-8)18-6-10(16)15-17-7-11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide?
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 279.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 81341154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).