CID 131883137

C11H16N2NaO2S — CID 131883137

IUPAC—
SMILESC=CC(C)C1(CCC)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C11H16N2O2S.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);
InChIKeyWNUBDGDKICJWDB-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.75
Rot. Bonds4

About CID 131883137

CID 131883137 (PubChem CID 131883137) has the molecular formula C11H16N2NaO2S and a molecular weight of 263.32 g/mol.

Molecular Properties

Compound NameCID 131883137
PubChem CID131883137
Molecular FormulaC11H16N2NaO2S
Molecular Weight263.32 g/mol
Exact Mass263.08
IUPAC Name—
SMILESC=CC(C)C1(CCC)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C11H16N2O2S.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);
InChIKeyWNUBDGDKICJWDB-UHFFFAOYSA-N
XLogP0.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.75
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 131883137?
The IUPAC name of CID 131883137 (CID 131883137) is not available.
What is the SMILES notation for CID 131883137?
The canonical SMILES for CID 131883137 is C=CC(C)C1(CCC)C(=O)NC(=S)NC1=O.[Na].
What is the InChIKey of CID 131883137?
The InChIKey is WNUBDGDKICJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16);.
What are the key properties of CID 131883137?
CID 131883137 has a molecular weight of 263.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883137 is sourced from PubChem (CID 131883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).