2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine

C13H15NS — CID 155095870

IUPAC2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine
SMILESC=CC(=C)S/C(C)=C(/C)c1ccccn1
InChIInChI=1S/C13H15NS/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14-13/h5-9H,1-2H2,3-4H3/b12-11-
InChIKeyYTOHSBRVIAETAR-QXMHVHEDSA-N
MW217.34 g/mol
LogP4.27
Rot. Bonds4

About 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine

2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine (PubChem CID 155095870) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine.

Molecular Properties

Compound Name2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine
PubChem CID155095870
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine
SMILESC=CC(=C)S/C(C)=C(/C)c1ccccn1
InChIInChI=1S/C13H15NS/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14-13/h5-9H,1-2H2,3-4H3/b12-11-
InChIKeyYTOHSBRVIAETAR-QXMHVHEDSA-N
XLogP4.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-methylsulfanylbut-2-en-2-yl]pyridine
CID 138698703
2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine
CID 155095863
2-[(3Z)-penta-1,3-dien-3-yl]pyridine
CID 147592446
2-(3-methylbuta-1,3-dien-2-yl)pyridine
CID 91495924
(E)-1-pyridin-2-ylprop-1-en-1-amine
CID 55290780
2-(1-ethenylsulfanylethenyl)pyridine
CID 143276726
1-pyridin-2-ylethenylhydrazine
CID 170235415
(E)-2-pyridin-2-ylprop-1-en-1-amine
CID 22861961
ethane;N'-methylpyridine-2-carboximidamide
CID 143309787
2-methylprop-2-enoic acid;pyridine-2-carboxylic acid
CID 174790121
(1Z,3Z)-1,4-dipyridin-2-ylbuta-1,3-diene-1,4-diamine
CID 145275038
2-ethenylpyridine;bis(2-methylbuta-1,3-diene)
CID 19427631

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine?
The IUPAC name of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine (CID 155095870) is 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine.
What is the SMILES notation for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine?
The canonical SMILES for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine is C=CC(=C)S/C(C)=C(/C)c1ccccn1.
What is the InChIKey of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine?
The InChIKey is YTOHSBRVIAETAR-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H15NS/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14-13/h5-9H,1-2H2,3-4H3/b12-11-.
What are the key properties of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine?
2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine has a molecular weight of 217.34 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]pyridine is sourced from PubChem (CID 155095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).