benzyl(diethyl)sulfanium;2,4,6-trinitrophenol

C17H20N3O7S+ — CID 154879280

IUPACbenzyl(diethyl)sulfanium;2,4,6-trinitrophenol
SMILESCC[S+](CC)Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17S.C6H3N3O7/c1-3-12(4-2)10-11-8-6-5-7-9-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-9H,3-4,10H2,1-2H3;1-2,10H/q+1;
InChIKeyUMHOTWJBUWPRIB-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.96
Rot. Bonds7

About benzyl(diethyl)sulfanium;2,4,6-trinitrophenol

benzyl(diethyl)sulfanium;2,4,6-trinitrophenol (PubChem CID 154879280) has the molecular formula C17H20N3O7S+ and a molecular weight of 410.43 g/mol. Its IUPAC name is benzyl(diethyl)sulfanium;2,4,6-trinitrophenol.

Molecular Properties

Compound Namebenzyl(diethyl)sulfanium;2,4,6-trinitrophenol
PubChem CID154879280
Molecular FormulaC17H20N3O7S+
Molecular Weight410.43 g/mol
Exact Mass410.10
IUPAC Namebenzyl(diethyl)sulfanium;2,4,6-trinitrophenol
SMILESCC[S+](CC)Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17S.C6H3N3O7/c1-3-12(4-2)10-11-8-6-5-7-9-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-9H,3-4,10H2,1-2H3;1-2,10H/q+1;
InChIKeyUMHOTWJBUWPRIB-UHFFFAOYSA-N
XLogP3.96
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl(diethyl)sulfanium;2,4,6-trinitrophenol 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

N-ethylaniline;2,4,6-trinitrophenol
CID 121004377
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
CID 71389972
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711

Frequently Asked Questions

What is the IUPAC name of benzyl(diethyl)sulfanium;2,4,6-trinitrophenol?
The IUPAC name of benzyl(diethyl)sulfanium;2,4,6-trinitrophenol (CID 154879280) is benzyl(diethyl)sulfanium;2,4,6-trinitrophenol.
What is the SMILES notation for benzyl(diethyl)sulfanium;2,4,6-trinitrophenol?
The canonical SMILES for benzyl(diethyl)sulfanium;2,4,6-trinitrophenol is CC[S+](CC)Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl(diethyl)sulfanium;2,4,6-trinitrophenol?
The InChIKey is UMHOTWJBUWPRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17S.C6H3N3O7/c1-3-12(4-2)10-11-8-6-5-7-9-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-9H,3-4,10H2,1-2H3;1-2,10H/q+1;.
What are the key properties of benzyl(diethyl)sulfanium;2,4,6-trinitrophenol?
benzyl(diethyl)sulfanium;2,4,6-trinitrophenol has a molecular weight of 410.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(diethyl)sulfanium;2,4,6-trinitrophenol is sourced from PubChem (CID 154879280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).