2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium

C22H38O5S2Y-2 — CID 159132948

IUPAC2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium
SMILESCC1C(C)C2CC1C(C)C2CS(=O)(=O)O.[CH2-]C1C2CC(C(C)C2C)C1C[S-](=O)=O.[Y]
InChIInChI=1S/C11H20O3S.C11H18O2S.Y/c1-6-7(2)10-4-9(6)8(3)11(10)5-15(12,13)14;1-6-7(2)10-4-9(6)8(3)11(10)5-14(12)13;/h6-11H,4-5H2,1-3H3,(H,12,13,14);6-11H,3-5H2,1-2H3;/q;-2;
InChIKeyNENKFORLLPMMKQ-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.33
Rot. Bonds4

About 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium

2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium (PubChem CID 159132948) has the molecular formula C22H38O5S2Y-2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium.

Molecular Properties

Compound Name2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium
PubChem CID159132948
Molecular FormulaC22H38O5S2Y-2
Molecular Weight535.58 g/mol
Exact Mass535.12
IUPAC Name2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium
SMILESCC1C(C)C2CC1C(C)C2CS(=O)(=O)O.[CH2-]C1C2CC(C(C)C2C)C1C[S-](=O)=O.[Y]
InChIInChI=1S/C11H20O3S.C11H18O2S.Y/c1-6-7(2)10-4-9(6)8(3)11(10)5-15(12,13)14;1-6-7(2)10-4-9(6)8(3)11(10)5-14(12)13;/h6-11H,4-5H2,1-3H3,(H,12,13,14);6-11H,3-5H2,1-2H3;/q;-2;
InChIKeyNENKFORLLPMMKQ-UHFFFAOYSA-N
XLogP4.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium?
The IUPAC name of 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium (CID 159132948) is 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium.
What is the SMILES notation for 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium?
The canonical SMILES for 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium is CC1C(C)C2CC1C(C)C2CS(=O)(=O)O.[CH2-]C1C2CC(C(C)C2C)C1C[S-](=O)=O.[Y].
What is the InChIKey of 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium?
The InChIKey is NENKFORLLPMMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S.C11H18O2S.Y/c1-6-7(2)10-4-9(6)8(3)11(10)5-15(12,13)14;1-6-7(2)10-4-9(6)8(3)11(10)5-14(12)13;/h6-11H,4-5H2,1-3H3,(H,12,13,14);6-11H,3-5H2,1-2H3;/q;-2;.
What are the key properties of 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium?
2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium has a molecular weight of 535.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidyl-5,6-dimethyl-3-(sulfinatomethyl)bicyclo[2.2.1]heptane;(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid;yttrium is sourced from PubChem (CID 159132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).