[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate

C21H22N2O7S — CID 10939228

IUPAC[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
SMILESCSc1ccc(O[C@@H]2CC[C@H](C)C[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O7S/c1-13-3-8-19(29-17-4-6-18(31-2)7-5-17)20(9-13)30-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m0/s1
InChIKeyWIPSRAXYVZEJDB-CJMONDIMSA-N
MW446.48 g/mol
LogP5.02
Rot. Bonds7

About [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate

[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate (PubChem CID 10939228) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
PubChem CID10939228
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
SMILESCSc1ccc(O[C@@H]2CC[C@H](C)C[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O7S/c1-13-3-8-19(29-17-4-6-18(31-2)7-5-17)20(9-13)30-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m0/s1
InChIKeyWIPSRAXYVZEJDB-CJMONDIMSA-N
XLogP5.02
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate (CID 10939228) is [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate is CSc1ccc(O[C@@H]2CC[C@H](C)C[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is WIPSRAXYVZEJDB-CJMONDIMSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-13-3-8-19(29-17-4-6-18(31-2)7-5-17)20(9-13)30-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate?
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 446.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 10939228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).