(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate

C13H15NO2S — CID 24807330

IUPAC(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
SMILESO=C(CC12CCCC1C2)On1ccccc1=S
InChIInChI=1S/C13H15NO2S/c15-12(9-13-6-3-4-10(13)8-13)16-14-7-2-1-5-11(14)17/h1-2,5,7,10H,3-4,6,8-9H2
InChIKeyVNIPFXVYPQXKJK-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.75
Rot. Bonds3

About (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate

(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate (PubChem CID 24807330) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
PubChem CID24807330
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
SMILESO=C(CC12CCCC1C2)On1ccccc1=S
InChIInChI=1S/C13H15NO2S/c15-12(9-13-6-3-4-10(13)8-13)16-14-7-2-1-5-11(14)17/h1-2,5,7,10H,3-4,6,8-9H2
InChIKeyVNIPFXVYPQXKJK-UHFFFAOYSA-N
XLogP2.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.75
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) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
CID 10968634
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
CID 101035768
(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate
CID 10925653
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate
CID 139266064
1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
CID 102030045
(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate
CID 101383918
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
CID 143783303
N-[[(1R,5R)-1-bicyclo[3.1.0]hexanyl]methyl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 154770700
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
CID 14921558

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate (CID 24807330) is (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate is O=C(CC12CCCC1C2)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate?
The InChIKey is VNIPFXVYPQXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(9-13-6-3-4-10(13)8-13)16-14-7-2-1-5-11(14)17/h1-2,5,7,10H,3-4,6,8-9H2.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate?
(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate has a molecular weight of 249.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate is sourced from PubChem (CID 24807330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).