[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate

C12H15NO5S — CID 96518546

IUPAC[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate
SMILESCO[C@H]1CCC[C@@H](OC(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H15NO5S/c1-17-9-3-2-4-10(6-9)18-12(14)8-5-11(13(15)16)19-7-8/h5,7,9-10H,2-4,6H2,1H3/t9-,10+/m0/s1
InChIKeyJNXXNBCLVZMANR-VHSXEESVSA-N
MW285.32 g/mol
LogP2.77
Rot. Bonds4

About [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate

[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate (PubChem CID 96518546) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate
PubChem CID96518546
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate
SMILESCO[C@H]1CCC[C@@H](OC(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H15NO5S/c1-17-9-3-2-4-10(6-9)18-12(14)8-5-11(13(15)16)19-7-8/h5,7,9-10H,2-4,6H2,1H3/t9-,10+/m0/s1
InChIKeyJNXXNBCLVZMANR-VHSXEESVSA-N
XLogP2.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate?
The IUPAC name of [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate (CID 96518546) is [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate?
The canonical SMILES for [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate is CO[C@H]1CCC[C@@H](OC(=O)c2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate?
The InChIKey is JNXXNBCLVZMANR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-17-9-3-2-4-10(6-9)18-12(14)8-5-11(13(15)16)19-7-8/h5,7,9-10H,2-4,6H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate?
[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 96518546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).