(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate

C11H15NO2S — CID 71321556

IUPAC(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1ccccc1=S
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-10(13)14-12-7-5-4-6-9(12)15/h4-7H,8H2,1-3H3
InChIKeyWJLNRTBHCWHVBD-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.61
Rot. Bonds2

About (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate

(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate (PubChem CID 71321556) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
PubChem CID71321556
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1ccccc1=S
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-10(13)14-12-7-5-4-6-9(12)15/h4-7H,8H2,1-3H3
InChIKeyWJLNRTBHCWHVBD-UHFFFAOYSA-N
XLogP2.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
CID 143783303
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
1-ethoxypyridine-2-thione
CID 15326041
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
CID 101035768
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
CID 10246133

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate (CID 71321556) is (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate?
The InChIKey is WJLNRTBHCWHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)8-10(13)14-12-7-5-4-6-9(12)15/h4-7H,8H2,1-3H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate?
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate has a molecular weight of 225.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 71321556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).