benzyl-methyl-(4-nitrophenyl)sulfanium

C14H14NO2S+ — CID 101001906

IUPACbenzyl-methyl-(4-nitrophenyl)sulfanium
SMILESC[S+](Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14NO2S/c1-18(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(16)17/h2-10H,11H2,1H3/q+1
InChIKeyCBLRQIQCKPUVFL-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.40
Rot. Bonds4

About benzyl-methyl-(4-nitrophenyl)sulfanium

benzyl-methyl-(4-nitrophenyl)sulfanium (PubChem CID 101001906) has the molecular formula C14H14NO2S+ and a molecular weight of 260.34 g/mol. Its IUPAC name is benzyl-methyl-(4-nitrophenyl)sulfanium.

Molecular Properties

Compound Namebenzyl-methyl-(4-nitrophenyl)sulfanium
PubChem CID101001906
Molecular FormulaC14H14NO2S+
Molecular Weight260.34 g/mol
Exact Mass260.07
IUPAC Namebenzyl-methyl-(4-nitrophenyl)sulfanium
SMILESC[S+](Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14NO2S/c1-18(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(16)17/h2-10H,11H2,1H3/q+1
InChIKeyCBLRQIQCKPUVFL-UHFFFAOYSA-N
XLogP3.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

tetrakis(fluoro(dioxido)borane);octakis((4-nitrophenyl)methyl-diphenylsulfanium)
CID 21285772
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
nitrobenzene;phenylmethanol
CID 160558550
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(4-nitrophenyl)sulfanium?
The IUPAC name of benzyl-methyl-(4-nitrophenyl)sulfanium (CID 101001906) is benzyl-methyl-(4-nitrophenyl)sulfanium.
What is the SMILES notation for benzyl-methyl-(4-nitrophenyl)sulfanium?
The canonical SMILES for benzyl-methyl-(4-nitrophenyl)sulfanium is C[S+](Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl-methyl-(4-nitrophenyl)sulfanium?
The InChIKey is CBLRQIQCKPUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO2S/c1-18(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(16)17/h2-10H,11H2,1H3/q+1.
What are the key properties of benzyl-methyl-(4-nitrophenyl)sulfanium?
benzyl-methyl-(4-nitrophenyl)sulfanium has a molecular weight of 260.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(4-nitrophenyl)sulfanium is sourced from PubChem (CID 101001906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).