2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene

C8H6F3N3S — CID 152648925

IUPAC2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C8H6F3N3S/c1-15-7-3-2-5(8(9,10)11)4-6(7)13-14-12/h2-4H,1H3
InChIKeyZHDJCASSEOAXAS-UHFFFAOYSA-N
MW233.22 g/mol
LogP4.37
Rot. Bonds2

About 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene

2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 152648925) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID152648925
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C8H6F3N3S/c1-15-7-3-2-5(8(9,10)11)4-6(7)13-14-12/h2-4H,1H3
InChIKeyZHDJCASSEOAXAS-UHFFFAOYSA-N
XLogP4.37
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-azido-1-methylsulfanyl-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-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
CID 2734678
2-Amino-4-(trifluoromethyl)benzenethiol
CID 88042
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline
CID 2782732
2-(Ethylsulfonyl)-5-trifluoromethylaniline
CID 220598
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
[2-Sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
CID 45075640
2-Amino-4-(trifluoromethyl)benzenethiol; hydron; chloride
CID 51064124
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene (CID 152648925) is 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene is CSc1ccc(C(F)(F)F)cc1N=[N+]=[N-].
What is the InChIKey of 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is ZHDJCASSEOAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c1-15-7-3-2-5(8(9,10)11)4-6(7)13-14-12/h2-4H,1H3.
What are the key properties of 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene?
2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 233.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-methylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 152648925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).