3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide

C10H10N2O7S — CID 3713141

IUPAC3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(OC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O7S/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2
InChIKeyUIMXNDCYXXUKEJ-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.07
Rot. Bonds4

About 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide

3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide (PubChem CID 3713141) has the molecular formula C10H10N2O7S and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
PubChem CID3713141
Molecular FormulaC10H10N2O7S
Molecular Weight302.26 g/mol
Exact Mass302.02
IUPAC Name3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(OC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O7S/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2
InChIKeyUIMXNDCYXXUKEJ-UHFFFAOYSA-N
XLogP1.07
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dinitrophenoxy)piperidine
CID 62342248
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
CID 125028748
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide (CID 3713141) is 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide is O=[N+]([O-])c1ccc(OC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide?
The InChIKey is UIMXNDCYXXUKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2.
What are the key properties of 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide?
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide has a molecular weight of 302.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 3713141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).