(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate

C17H19NO2S — CID 10968634

IUPAC(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
SMILESC=C1C=C[C@@H]2CCCC[C@]12CC(=O)On1ccccc1=S
InChIInChI=1S/C17H19NO2S/c1-13-8-9-14-6-2-4-10-17(13,14)12-16(19)20-18-11-5-3-7-15(18)21/h3,5,7-9,11,14H,1-2,4,6,10,12H2/t14-,17-/m0/s1
InChIKeyONZXRUZCYXRMMO-YOEHRIQHSA-N
MW301.41 g/mol
LogP3.87
Rot. Bonds3

About (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate

(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate (PubChem CID 10968634) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
PubChem CID10968634
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
SMILESC=C1C=C[C@@H]2CCCC[C@]12CC(=O)On1ccccc1=S
InChIInChI=1S/C17H19NO2S/c1-13-8-9-14-6-2-4-10-17(13,14)12-16(19)20-18-11-5-3-7-15(18)21/h3,5,7-9,11,14H,1-2,4,6,10,12H2/t14-,17-/m0/s1
InChIKeyONZXRUZCYXRMMO-YOEHRIQHSA-N
XLogP3.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate with MolForge

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
CID 24807330
(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride
CID 10059005
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
(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) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150
(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate
CID 101383918

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate (CID 10968634) is (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate is C=C1C=C[C@@H]2CCCC[C@]12CC(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate?
The InChIKey is ONZXRUZCYXRMMO-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-8-9-14-6-2-4-10-17(13,14)12-16(19)20-18-11-5-3-7-15(18)21/h3,5,7-9,11,14H,1-2,4,6,10,12H2/t14-,17-/m0/s1.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate?
(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate has a molecular weight of 301.41 g/mol, XLogP of 3.87, 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-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate is sourced from PubChem (CID 10968634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).