[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium

C13H18Cl2NO3S+ — CID 144910916

IUPAC[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium
SMILESCC[S+](CC)OC(C[N+](=O)[O-])c1c(Cl)cc(C)cc1Cl
InChIInChI=1S/C13H18Cl2NO3S/c1-4-20(5-2)19-12(8-16(17)18)13-10(14)6-9(3)7-11(13)15/h6-7,12H,4-5,8H2,1-3H3/q+1
InChIKeyQTZZTGUNHJZPAD-UHFFFAOYSA-N
MW339.26 g/mol
LogP4.21
Rot. Bonds7

About [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium

[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium (PubChem CID 144910916) has the molecular formula C13H18Cl2NO3S+ and a molecular weight of 339.26 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium
PubChem CID144910916
Molecular FormulaC13H18Cl2NO3S+
Molecular Weight339.26 g/mol
Exact Mass338.04
IUPAC Name[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium
SMILESCC[S+](CC)OC(C[N+](=O)[O-])c1c(Cl)cc(C)cc1Cl
InChIInChI=1S/C13H18Cl2NO3S/c1-4-20(5-2)19-12(8-16(17)18)13-10(14)6-9(3)7-11(13)15/h6-7,12H,4-5,8H2,1-3H3/q+1
InChIKeyQTZZTGUNHJZPAD-UHFFFAOYSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
CID 144911088
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
[1-(3-chlorophenyl)-2-nitroethoxy]-triethylsilane
CID 22021350
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
CID 125467031
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene
CID 10361576
1-(dinitromethyl)-3,5-dimethylbenzene
CID 54531140
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
CID 177215701
2-chloro-N,4-dimethyl-6-nitroaniline
CID 21161522
2-(2-chloro-6-ethyl-4-methylphenyl)propanoic acid
CID 69441994

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium?
The IUPAC name of [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium (CID 144910916) is [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium.
What is the SMILES notation for [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium?
The canonical SMILES for [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium is CC[S+](CC)OC(C[N+](=O)[O-])c1c(Cl)cc(C)cc1Cl.
What is the InChIKey of [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium?
The InChIKey is QTZZTGUNHJZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2NO3S/c1-4-20(5-2)19-12(8-16(17)18)13-10(14)6-9(3)7-11(13)15/h6-7,12H,4-5,8H2,1-3H3/q+1.
What are the key properties of [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium?
[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium has a molecular weight of 339.26 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium is sourced from PubChem (CID 144910916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).