2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene

C10H10F3NO2S — CID 2823277

IUPAC2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
SMILESCC(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2S/c1-6(2)17-9-4-3-7(10(11,12)13)5-8(9)14(15)16/h3-6H,1-2H3
InChIKeyNUBBPVINFIZSHJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP4.11
Rot. Bonds3

About 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene

2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 2823277) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID2823277
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
SMILESCC(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2S/c1-6(2)17-9-4-3-7(10(11,12)13)5-8(9)14(15)16/h3-6H,1-2H3
InChIKeyNUBBPVINFIZSHJ-UHFFFAOYSA-N
XLogP4.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene (CID 2823277) is 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene is CC(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is NUBBPVINFIZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-6(2)17-9-4-3-7(10(11,12)13)5-8(9)14(15)16/h3-6H,1-2H3.
What are the key properties of 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene?
2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 265.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2823277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).