2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C14H18N2O2S — CID 102560104

IUPAC2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC2OCCCC2C1
InChIInChI=1S/C14H18N2O2S/c17-14(11-4-1-6-15-13(11)19)16-7-5-12-10(9-16)3-2-8-18-12/h1,4,6,10,12H,2-3,5,7-9H2,(H,15,19)
InChIKeyRZKBUYIJJCYMFO-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.39
Rot. Bonds1

About 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone

2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 102560104) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID102560104
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC2OCCCC2C1
InChIInChI=1S/C14H18N2O2S/c17-14(11-4-1-6-15-13(11)19)16-7-5-12-10(9-16)3-2-8-18-12/h1,4,6,10,12H,2-3,5,7-9H2,(H,15,19)
InChIKeyRZKBUYIJJCYMFO-UHFFFAOYSA-N
XLogP2.39
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylmorpholin-4-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43070553
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 51329444
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641244
tert-butyl (3R)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641243
[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[5-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl]methanone
CID 129333550
(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 99616335
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577528
[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577529
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
CID 97060768
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487
(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 99621725
2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049631

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 102560104) is 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCC2OCCCC2C1.
What is the InChIKey of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is RZKBUYIJJCYMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-14(11-4-1-6-15-13(11)19)16-7-5-12-10(9-16)3-2-8-18-12/h1,4,6,10,12H,2-3,5,7-9H2,(H,15,19).
What are the key properties of 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 102560104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).