CID 173440240

C11H9NNaO2S — CID 173440240

IUPAC—
SMILESCC(O)=C(C#N)C(=O)Sc1ccccc1.[Na]
InChIInChI=1S/C11H9NO2S.Na/c1-8(13)10(7-12)11(14)15-9-5-3-2-4-6-9;/h2-6,13H,1H3;
InChIKeyKFQXYFAPHUKVRN-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.28
Rot. Bonds2

About CID 173440240

CID 173440240 (PubChem CID 173440240) has the molecular formula C11H9NNaO2S and a molecular weight of 242.25 g/mol.

Molecular Properties

Compound NameCID 173440240
PubChem CID173440240
Molecular FormulaC11H9NNaO2S
Molecular Weight242.25 g/mol
Exact Mass242.03
IUPAC Name—
SMILESCC(O)=C(C#N)C(=O)Sc1ccccc1.[Na]
InChIInChI=1S/C11H9NO2S.Na/c1-8(13)10(7-12)11(14)15-9-5-3-2-4-6-9;/h2-6,13H,1H3;
InChIKeyKFQXYFAPHUKVRN-UHFFFAOYSA-N
XLogP2.28
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173440240?
The IUPAC name of CID 173440240 (CID 173440240) is not available.
What is the SMILES notation for CID 173440240?
The canonical SMILES for CID 173440240 is CC(O)=C(C#N)C(=O)Sc1ccccc1.[Na].
What is the InChIKey of CID 173440240?
The InChIKey is KFQXYFAPHUKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S.Na/c1-8(13)10(7-12)11(14)15-9-5-3-2-4-6-9;/h2-6,13H,1H3;.
What are the key properties of CID 173440240?
CID 173440240 has a molecular weight of 242.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173440240 is sourced from PubChem (CID 173440240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).