5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol

C12H15NS — CID 166668173

IUPAC5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol
SMILESC/C=C\C(=C/CC)c1cncc(S)c1
InChIInChI=1S/C12H15NS/c1-3-5-10(6-4-2)11-7-12(14)9-13-8-11/h3,5-9,14H,4H2,1-2H3/b5-3-,10-6+
InChIKeyYZSRZERJRNJAIR-UTMABKKZSA-N
MW205.33 g/mol
LogP3.74
Rot. Bonds3

About 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol

5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol (PubChem CID 166668173) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol.

Molecular Properties

Compound Name5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol
PubChem CID166668173
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol
SMILESC/C=C\C(=C/CC)c1cncc(S)c1
InChIInChI=1S/C12H15NS/c1-3-5-10(6-4-2)11-7-12(14)9-13-8-11/h3,5-9,14H,4H2,1-2H3/b5-3-,10-6+
InChIKeyYZSRZERJRNJAIR-UTMABKKZSA-N
XLogP3.74
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol?
The IUPAC name of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol (CID 166668173) is 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol.
What is the SMILES notation for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol?
The canonical SMILES for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol is C/C=C\C(=C/CC)c1cncc(S)c1.
What is the InChIKey of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol?
The InChIKey is YZSRZERJRNJAIR-UTMABKKZSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-5-10(6-4-2)11-7-12(14)9-13-8-11/h3,5-9,14H,4H2,1-2H3/b5-3-,10-6+.
What are the key properties of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol?
5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol has a molecular weight of 205.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol is sourced from PubChem (CID 166668173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).