ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol

C15H21NS — CID 142403733

IUPACethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol
SMILESC=C/C(C)=C\C=C(/C)c1cncc(S)c1.CC
InChIInChI=1S/C13H15NS.C2H6/c1-4-10(2)5-6-11(3)12-7-13(15)9-14-8-12;1-2/h4-9,15H,1H2,2-3H3;1-2H3/b10-5-,11-6+;
InChIKeyXTVDGTPEBVAHLU-BINALKEJSA-N
MW247.41 g/mol
LogP4.93
Rot. Bonds3

About ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol

ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol (PubChem CID 142403733) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol.

Molecular Properties

Compound Nameethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol
PubChem CID142403733
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Nameethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol
SMILESC=C/C(C)=C\C=C(/C)c1cncc(S)c1.CC
InChIInChI=1S/C13H15NS.C2H6/c1-4-10(2)5-6-11(3)12-7-13(15)9-14-8-12;1-2/h4-9,15H,1H2,2-3H3;1-2H3/b10-5-,11-6+;
InChIKeyXTVDGTPEBVAHLU-BINALKEJSA-N
XLogP4.93
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.93
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 ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol?
The IUPAC name of ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol (CID 142403733) is ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol.
What is the SMILES notation for ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol?
The canonical SMILES for ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol is C=C/C(C)=C\C=C(/C)c1cncc(S)c1.CC.
What is the InChIKey of ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol?
The InChIKey is XTVDGTPEBVAHLU-BINALKEJSA-N. The full InChI is InChI=1S/C13H15NS.C2H6/c1-4-10(2)5-6-11(3)12-7-13(15)9-14-8-12;1-2/h4-9,15H,1H2,2-3H3;1-2H3/b10-5-,11-6+;.
What are the key properties of ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol?
ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol has a molecular weight of 247.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol is sourced from PubChem (CID 142403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).