6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol

C13H15NS — CID 129312261

IUPAC6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
SMILESC=C/C(=C\C=C/C)C1=CCC=C(S)N=C1
InChIInChI=1S/C13H15NS/c1-3-5-7-11(4-2)12-8-6-9-13(15)14-10-12/h3-5,7-10,15H,2,6H2,1H3/b5-3-,11-7+
InChIKeyTUELCHHWNDYTKD-HOTIPDSSSA-N
MW217.34 g/mol
LogP3.85
Rot. Bonds3

About 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol

6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol (PubChem CID 129312261) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol.

Molecular Properties

Compound Name6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
PubChem CID129312261
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
SMILESC=C/C(=C\C=C/C)C1=CCC=C(S)N=C1
InChIInChI=1S/C13H15NS/c1-3-5-7-11(4-2)12-8-6-9-13(15)14-10-12/h3-5,7-10,15H,2,6H2,1H3/b5-3-,11-7+
InChIKeyTUELCHHWNDYTKD-HOTIPDSSSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.85
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 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol?
The IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol (CID 129312261) is 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol.
What is the SMILES notation for 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol?
The canonical SMILES for 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol is C=C/C(=C\C=C/C)C1=CCC=C(S)N=C1.
What is the InChIKey of 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol?
The InChIKey is TUELCHHWNDYTKD-HOTIPDSSSA-N. The full InChI is InChI=1S/C13H15NS/c1-3-5-7-11(4-2)12-8-6-9-13(15)14-10-12/h3-5,7-10,15H,2,6H2,1H3/b5-3-,11-7+.
What are the key properties of 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol?
6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol has a molecular weight of 217.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol is sourced from PubChem (CID 129312261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).