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

C12H14N2O4S — CID 114041458

IUPAC4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESCc1cccc(N2CCSCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-8-3-2-4-9(11(8)14(17)18)13-5-6-19-7-10(13)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeySSJMOQYDEZJLEA-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.91
Rot. Bonds3

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

4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid (PubChem CID 114041458) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
PubChem CID114041458
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
SMILESCc1cccc(N2CCSCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-8-3-2-4-9(11(8)14(17)18)13-5-6-19-7-10(13)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeySSJMOQYDEZJLEA-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-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82905209
4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
CID 82902696
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80850470
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80834373
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid (CID 114041458) is 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid is Cc1cccc(N2CCSCC2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is SSJMOQYDEZJLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-3-2-4-9(11(8)14(17)18)13-5-6-19-7-10(13)12(15)16/h2-4,10H,5-7H2,1H3,(H,15,16).
What are the key properties of 4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid?
4-(3-methyl-2-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-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114041458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).