[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene

C14H15BrS — CID 129044201

IUPAC[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene
SMILESC=C(/C=C\C(Br)=C/C)SCc1ccccc1
InChIInChI=1S/C14H15BrS/c1-3-14(15)10-9-12(2)16-11-13-7-5-4-6-8-13/h3-10H,2,11H2,1H3/b10-9-,14-3+
InChIKeyJEYACJQBIATMPC-JXPHJQCQSA-N
MW295.25 g/mol
LogP5.29
Rot. Bonds5

About [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene

[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene (PubChem CID 129044201) has the molecular formula C14H15BrS and a molecular weight of 295.25 g/mol. Its IUPAC name is [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene
PubChem CID129044201
Molecular FormulaC14H15BrS
Molecular Weight295.25 g/mol
Exact Mass294.01
IUPAC Name[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene
SMILESC=C(/C=C\C(Br)=C/C)SCc1ccccc1
InChIInChI=1S/C14H15BrS/c1-3-14(15)10-9-12(2)16-11-13-7-5-4-6-8-13/h3-10H,2,11H2,1H3/b10-9-,14-3+
InChIKeyJEYACJQBIATMPC-JXPHJQCQSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.25
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene?
The IUPAC name of [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene (CID 129044201) is [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene.
What is the SMILES notation for [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene?
The canonical SMILES for [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene is C=C(/C=C\C(Br)=C/C)SCc1ccccc1.
What is the InChIKey of [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene?
The InChIKey is JEYACJQBIATMPC-JXPHJQCQSA-N. The full InChI is InChI=1S/C14H15BrS/c1-3-14(15)10-9-12(2)16-11-13-7-5-4-6-8-13/h3-10H,2,11H2,1H3/b10-9-,14-3+.
What are the key properties of [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene?
[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene has a molecular weight of 295.25 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene is sourced from PubChem (CID 129044201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).