2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid

C12H20N2O3S — CID 18738831

IUPAC2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
SMILESC=S1C(CC(=O)O)C(=O)N(C)C12CCN(C)CC2
InChIInChI=1S/C12H20N2O3S/c1-13-6-4-12(5-7-13)14(2)11(17)9(18(12)3)8-10(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyQTQADLLDOBPBJC-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.42
Rot. Bonds2

About 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid

2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid (PubChem CID 18738831) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
PubChem CID18738831
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
SMILESC=S1C(CC(=O)O)C(=O)N(C)C12CCN(C)CC2
InChIInChI=1S/C12H20N2O3S/c1-13-6-4-12(5-7-13)14(2)11(17)9(18(12)3)8-10(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyQTQADLLDOBPBJC-UHFFFAOYSA-N
XLogP0.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The IUPAC name of 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid (CID 18738831) is 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid.
What is the SMILES notation for 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The canonical SMILES for 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid is C=S1C(CC(=O)O)C(=O)N(C)C12CCN(C)CC2.
What is the InChIKey of 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The InChIKey is QTQADLLDOBPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13-6-4-12(5-7-13)14(2)11(17)9(18(12)3)8-10(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid has a molecular weight of 272.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid is sourced from PubChem (CID 18738831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).