CID 131883130

C12H18N2NaO2S — CID 131883130

IUPAC—
SMILESC=C(C)CC1(C(C)CC)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);
InChIKeyLMLAFFNDCXZEQY-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.14
Rot. Bonds4

About CID 131883130

CID 131883130 (PubChem CID 131883130) has the molecular formula C12H18N2NaO2S and a molecular weight of 277.35 g/mol.

Molecular Properties

Compound NameCID 131883130
PubChem CID131883130
Molecular FormulaC12H18N2NaO2S
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name—
SMILESC=C(C)CC1(C(C)CC)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);
InChIKeyLMLAFFNDCXZEQY-UHFFFAOYSA-N
XLogP1.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.14
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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Related Compounds

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CID 92524095
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Frequently Asked Questions

What is the IUPAC name of CID 131883130?
The IUPAC name of CID 131883130 (CID 131883130) is not available.
What is the SMILES notation for CID 131883130?
The canonical SMILES for CID 131883130 is C=C(C)CC1(C(C)CC)C(=O)NC(=S)NC1=O.[Na].
What is the InChIKey of CID 131883130?
The InChIKey is LMLAFFNDCXZEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.Na/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16;/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17);.
What are the key properties of CID 131883130?
CID 131883130 has a molecular weight of 277.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883130 is sourced from PubChem (CID 131883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).