nitroso 2-cyclohexyl-2-thiophen-3-ylacetate

C12H15NO3S — CID 87954656

IUPACnitroso 2-cyclohexyl-2-thiophen-3-ylacetate
SMILESO=NOC(=O)C(c1ccsc1)C1CCCCC1
InChIInChI=1S/C12H15NO3S/c14-12(16-13-15)11(10-6-7-17-8-10)9-4-2-1-3-5-9/h6-9,11H,1-5H2
InChIKeyVCSPQQJDEUNSKJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.64
Rot. Bonds4

About nitroso 2-cyclohexyl-2-thiophen-3-ylacetate

nitroso 2-cyclohexyl-2-thiophen-3-ylacetate (PubChem CID 87954656) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is nitroso 2-cyclohexyl-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namenitroso 2-cyclohexyl-2-thiophen-3-ylacetate
PubChem CID87954656
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namenitroso 2-cyclohexyl-2-thiophen-3-ylacetate
SMILESO=NOC(=O)C(c1ccsc1)C1CCCCC1
InChIInChI=1S/C12H15NO3S/c14-12(16-13-15)11(10-6-7-17-8-10)9-4-2-1-3-5-9/h6-9,11H,1-5H2
InChIKeyVCSPQQJDEUNSKJ-UHFFFAOYSA-N
XLogP3.64
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitroso 2-cyclohexyl-2-thiophen-3-ylacetate?
The IUPAC name of nitroso 2-cyclohexyl-2-thiophen-3-ylacetate (CID 87954656) is nitroso 2-cyclohexyl-2-thiophen-3-ylacetate.
What is the SMILES notation for nitroso 2-cyclohexyl-2-thiophen-3-ylacetate?
The canonical SMILES for nitroso 2-cyclohexyl-2-thiophen-3-ylacetate is O=NOC(=O)C(c1ccsc1)C1CCCCC1.
What is the InChIKey of nitroso 2-cyclohexyl-2-thiophen-3-ylacetate?
The InChIKey is VCSPQQJDEUNSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(16-13-15)11(10-6-7-17-8-10)9-4-2-1-3-5-9/h6-9,11H,1-5H2.
What are the key properties of nitroso 2-cyclohexyl-2-thiophen-3-ylacetate?
nitroso 2-cyclohexyl-2-thiophen-3-ylacetate has a molecular weight of 253.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-cyclohexyl-2-thiophen-3-ylacetate is sourced from PubChem (CID 87954656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).