4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine

C14H18N4O4S2 — CID 3114929

IUPAC4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCSCC2)cc1N1CCSCC1
InChIInChI=1S/C14H18N4O4S2/c19-17(20)13-10-14(18(21)22)12(16-3-7-24-8-4-16)9-11(13)15-1-5-23-6-2-15/h9-10H,1-8H2
InChIKeyFFKBLBWANVSIOC-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.61
Rot. Bonds4

About 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine

4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine (PubChem CID 3114929) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine.

Molecular Properties

Compound Name4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
PubChem CID3114929
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCSCC2)cc1N1CCSCC1
InChIInChI=1S/C14H18N4O4S2/c19-17(20)13-10-14(18(21)22)12(16-3-7-24-8-4-16)9-11(13)15-1-5-23-6-2-15/h9-10H,1-8H2
InChIKeyFFKBLBWANVSIOC-UHFFFAOYSA-N
XLogP2.61
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-nitro-4-thiomorpholin-4-ylaniline
CID 163212223
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
4-(5-methyl-3-nitro-2-pyridinyl)thiomorpholine
CID 142614299

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine?
The IUPAC name of 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine (CID 3114929) is 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine.
What is the SMILES notation for 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine?
The canonical SMILES for 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCSCC2)cc1N1CCSCC1.
What is the InChIKey of 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine?
The InChIKey is FFKBLBWANVSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c19-17(20)13-10-14(18(21)22)12(16-3-7-24-8-4-16)9-11(13)15-1-5-23-6-2-15/h9-10H,1-8H2.
What are the key properties of 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine?
4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine has a molecular weight of 370.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine is sourced from PubChem (CID 3114929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).