(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate

C12H10N2O2S — CID 10467090

IUPAC(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
SMILESN#CC12CC(C(=O)On3ccccc3=S)(C1)C2
InChIInChI=1S/C12H10N2O2S/c13-8-11-5-12(6-11,7-11)10(15)16-14-4-2-1-3-9(14)17/h1-4H,5-7H2
InChIKeyUVSNTOIQGCWZGU-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.87
Rot. Bonds2

About (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate

(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 10467090) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
PubChem CID10467090
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
SMILESN#CC12CC(C(=O)On3ccccc3=S)(C1)C2
InChIInChI=1S/C12H10N2O2S/c13-8-11-5-12(6-11,7-11)10(15)16-14-4-2-1-3-9(14)17/h1-4H,5-7H2
InChIKeyUVSNTOIQGCWZGU-UHFFFAOYSA-N
XLogP1.87
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
CID 10708273
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
(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
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
CID 101035768
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate
CID 101165344
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
(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-cyanobicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate (CID 10467090) is (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate is N#CC12CC(C(=O)On3ccccc3=S)(C1)C2.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is UVSNTOIQGCWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-8-11-5-12(6-11,7-11)10(15)16-14-4-2-1-3-9(14)17/h1-4H,5-7H2.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate?
(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 10467090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).