dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol

C15H16N2O4S — CID 101092891

IUPACdimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
SMILESCN(C)C(S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S/c1-16(2)15(22,20-13-6-4-3-5-7-13)21-14-10-8-12(9-11-14)17(18)19/h3-11,22H,1-2H3
InChIKeyVLXJXIZCLHNHOQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.16
Rot. Bonds6

About dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol

dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol (PubChem CID 101092891) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol.

Molecular Properties

Compound Namedimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
PubChem CID101092891
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namedimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
SMILESCN(C)C(S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4S/c1-16(2)15(22,20-13-6-4-3-5-7-13)21-14-10-8-12(9-11-14)17(18)19/h3-11,22H,1-2H3
InChIKeyVLXJXIZCLHNHOQ-UHFFFAOYSA-N
XLogP3.16
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-N-phenylaniline
CID 11287619
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
CID 88789772
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
benzenethiol;1,4-dinitrobenzene
CID 174543198
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264

Frequently Asked Questions

What is the IUPAC name of dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol?
The IUPAC name of dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol (CID 101092891) is dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol.
What is the SMILES notation for dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol?
The canonical SMILES for dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol is CN(C)C(S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol?
The InChIKey is VLXJXIZCLHNHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-16(2)15(22,20-13-6-4-3-5-7-13)21-14-10-8-12(9-11-14)17(18)19/h3-11,22H,1-2H3.
What are the key properties of dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol?
dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol has a molecular weight of 320.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol is sourced from PubChem (CID 101092891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).