4-(3-methyl-4-nitrophenyl)thiomorpholine

C11H14N2O2S — CID 11514222

IUPAC4-(3-methyl-4-nitrophenyl)thiomorpholine
SMILESCc1cc(N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2S/c1-9-8-10(2-3-11(9)13(14)15)12-4-6-16-7-5-12/h2-3,8H,4-7H2,1H3
InChIKeyLYSIUKZWEFNCDN-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.46
Rot. Bonds2

About 4-(3-methyl-4-nitrophenyl)thiomorpholine

4-(3-methyl-4-nitrophenyl)thiomorpholine (PubChem CID 11514222) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(3-methyl-4-nitrophenyl)thiomorpholine.

Molecular Properties

Compound Name4-(3-methyl-4-nitrophenyl)thiomorpholine
PubChem CID11514222
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(3-methyl-4-nitrophenyl)thiomorpholine
SMILESCc1cc(N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2S/c1-9-8-10(2-3-11(9)13(14)15)12-4-6-16-7-5-12/h2-3,8H,4-7H2,1H3
InChIKeyLYSIUKZWEFNCDN-UHFFFAOYSA-N
XLogP2.46
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-methyl-4-nitrophenyl)azepane
CID 23103808
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
CID 49370784
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
CID 47088042
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitrophenyl)thiomorpholine?
The IUPAC name of 4-(3-methyl-4-nitrophenyl)thiomorpholine (CID 11514222) is 4-(3-methyl-4-nitrophenyl)thiomorpholine.
What is the SMILES notation for 4-(3-methyl-4-nitrophenyl)thiomorpholine?
The canonical SMILES for 4-(3-methyl-4-nitrophenyl)thiomorpholine is Cc1cc(N2CCSCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-4-nitrophenyl)thiomorpholine?
The InChIKey is LYSIUKZWEFNCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-9-8-10(2-3-11(9)13(14)15)12-4-6-16-7-5-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(3-methyl-4-nitrophenyl)thiomorpholine?
4-(3-methyl-4-nitrophenyl)thiomorpholine has a molecular weight of 238.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitrophenyl)thiomorpholine is sourced from PubChem (CID 11514222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).