2,2-dimethyl-3-(sulfinatoamino)butane;yttrium

C6H13NO2SY-2 — CID 58907225

IUPAC2,2-dimethyl-3-(sulfinatoamino)butane;yttrium
SMILES[CH2-]C(NS(=O)[O-])C(C)(C)C.[Y]
InChIInChI=1S/C6H14NO2S.Y/c1-5(6(2,3)4)7-10(8)9;/h5,7H,1H2,2-4H3,(H,8,9);/q-1;/p-1
InChIKeyJNBASIIKFBSRFZ-UHFFFAOYSA-M
MW252.15 g/mol
LogP0.62
Rot. Bonds2

About 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium

2,2-dimethyl-3-(sulfinatoamino)butane;yttrium (PubChem CID 58907225) has the molecular formula C6H13NO2SY-2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium.

Molecular Properties

Compound Name2,2-dimethyl-3-(sulfinatoamino)butane;yttrium
PubChem CID58907225
Molecular FormulaC6H13NO2SY-2
Molecular Weight252.15 g/mol
Exact Mass251.97
IUPAC Name2,2-dimethyl-3-(sulfinatoamino)butane;yttrium
SMILES[CH2-]C(NS(=O)[O-])C(C)(C)C.[Y]
InChIInChI=1S/C6H14NO2S.Y/c1-5(6(2,3)4)7-10(8)9;/h5,7H,1H2,2-4H3,(H,8,9);/q-1;/p-1
InChIKeyJNBASIIKFBSRFZ-UHFFFAOYSA-M
XLogP0.62
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium?
The IUPAC name of 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium (CID 58907225) is 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium.
What is the SMILES notation for 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium?
The canonical SMILES for 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium is [CH2-]C(NS(=O)[O-])C(C)(C)C.[Y].
What is the InChIKey of 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium?
The InChIKey is JNBASIIKFBSRFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO2S.Y/c1-5(6(2,3)4)7-10(8)9;/h5,7H,1H2,2-4H3,(H,8,9);/q-1;/p-1.
What are the key properties of 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium?
2,2-dimethyl-3-(sulfinatoamino)butane;yttrium has a molecular weight of 252.15 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(sulfinatoamino)butane;yttrium is sourced from PubChem (CID 58907225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).