4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid

C12H14N2O4S — CID 82900792

IUPAC4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1N1CCSCC1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(14(17)18)6-10(8)13-4-5-19-7-11(13)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeyITGWKZIMADNZJL-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.91
Rot. Bonds3

About 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid

4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900792) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
PubChem CID82900792
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1N1CCSCC1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(14(17)18)6-10(8)13-4-5-19-7-11(13)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeyITGWKZIMADNZJL-UHFFFAOYSA-N
XLogP1.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82905209
4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 114041458
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
CID 82904975
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359327

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid (CID 82900792) is 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ITGWKZIMADNZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-2-3-9(14(17)18)6-10(8)13-4-5-19-7-11(13)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid?
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).