CID 131986407

C13H16N2NaO2S — CID 131986407

IUPAC—
SMILESC=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);
InChIKeyNSKPEJVJPVMVNN-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds3

About CID 131986407

CID 131986407 (PubChem CID 131986407) has the molecular formula C13H16N2NaO2S and a molecular weight of 287.34 g/mol.

Molecular Properties

Compound NameCID 131986407
PubChem CID131986407
Molecular FormulaC13H16N2NaO2S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name—
SMILESC=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);
InChIKeyNSKPEJVJPVMVNN-UHFFFAOYSA-N
XLogP1.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131986407?
The IUPAC name of CID 131986407 (CID 131986407) is not available.
What is the SMILES notation for CID 131986407?
The canonical SMILES for CID 131986407 is C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.[Na].
What is the InChIKey of CID 131986407?
The InChIKey is NSKPEJVJPVMVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);.
What are the key properties of CID 131986407?
CID 131986407 has a molecular weight of 287.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131986407 is sourced from PubChem (CID 131986407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).