2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

C14H9F3N2O4S — CID 44589118

IUPAC2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCc1cccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N2O4S/c1-8-3-2-4-10(5-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyRONJAPJINFCXRC-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.98
Rot. Bonds4

About 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 44589118) has the molecular formula C14H9F3N2O4S and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID44589118
Molecular FormulaC14H9F3N2O4S
Molecular Weight358.30 g/mol
Exact Mass358.02
IUPAC Name2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCc1cccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9F3N2O4S/c1-8-3-2-4-10(5-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyRONJAPJINFCXRC-UHFFFAOYSA-N
XLogP4.98
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(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-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CID 44589118) is 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is Cc1cccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is RONJAPJINFCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4S/c1-8-3-2-4-10(5-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 358.30 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44589118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).