(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C15H11F3N2O4S — CID 55371784

IUPAC(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1cc(OC(=O)CSc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4S/c1-9-6-11(3-4-12(9)20(22)23)24-14(21)8-25-13-5-2-10(7-19-13)15(16,17)18/h2-7H,8H2,1H3
InChIKeyDIFKHWHYSNVDLU-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.01
Rot. Bonds5

About (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 55371784) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID55371784
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1cc(OC(=O)CSc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4S/c1-9-6-11(3-4-12(9)20(22)23)24-14(21)8-25-13-5-2-10(7-19-13)15(16,17)18/h2-7H,8H2,1H3
InChIKeyDIFKHWHYSNVDLU-UHFFFAOYSA-N
XLogP4.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 51182392
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 55371572
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 102603701
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 55371784) is (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is Cc1cc(OC(=O)CSc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is DIFKHWHYSNVDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c1-9-6-11(3-4-12(9)20(22)23)24-14(21)8-25-13-5-2-10(7-19-13)15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 372.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 55371784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).