1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene

C15H12F3NO4S — CID 2804217

IUPAC1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(OC)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12F3NO4S/c1-22-10-4-5-12(23-2)14(8-10)24-13-6-3-9(15(16,17)18)7-11(13)19(20)21/h3-8H,1-2H3
InChIKeyFGKZAAOQLMKOPQ-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.78
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene

1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2804217) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2804217
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(OC)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12F3NO4S/c1-22-10-4-5-12(23-2)14(8-10)24-13-6-3-9(15(16,17)18)7-11(13)19(20)21/h3-8H,1-2H3
InChIKeyFGKZAAOQLMKOPQ-UHFFFAOYSA-N
XLogP4.78
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.78
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 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-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

Related Compounds

2-(4-Methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589120
4-Fluorophenyl 4-[(4-methylphenyl)sulfanyl]-3-nitrobenzyl ether
CID 3660887
1,4-Dimethoxy-5-nitro-2-(p-tolylthio)benzene
CID 835682
4-Fluoro-2-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333614
2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile
CID 20536117
4-(3-Methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene
CID 57430813
2-Nitro-5-(3-difluoromethoxyphenylthio)-p-xylene
CID 66583977
2-Methyl-1-nitro-4-(trifluoromethoxy)benzene;1-nitro-4-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)benzene
CID 160231348
2-Methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
CID 162716125
[2-(4-Fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol
CID 174589476
1,4-Dimethoxy-2-(4-nitrophenyl)sulfanylbenzene
CID 2804222
2-(2-Methoxyphenylsulfanyl)nitrobenzene
CID 824907

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene (CID 2804217) is 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene is COc1ccc(OC)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is FGKZAAOQLMKOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-22-10-4-5-12(23-2)14(8-10)24-13-6-3-9(15(16,17)18)7-11(13)19(20)21/h3-8H,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 359.33 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2804217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).