[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene

C13H12S — CID 138750453

IUPAC[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
SMILESC#C/C=C(\C=C/C)Sc1ccccc1
InChIInChI=1S/C13H12S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h1,4-11H,2H3/b9-4-,12-8+
InChIKeyMZGUMJFWXIBHKH-FIOFKEMQSA-N
MW200.31 g/mol
LogP3.87
Rot. Bonds3

About [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene

[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene (PubChem CID 138750453) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
PubChem CID138750453
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
SMILESC#C/C=C(\C=C/C)Sc1ccccc1
InChIInChI=1S/C13H12S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h1,4-11H,2H3/b9-4-,12-8+
InChIKeyMZGUMJFWXIBHKH-FIOFKEMQSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene?
The IUPAC name of [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene (CID 138750453) is [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene.
What is the SMILES notation for [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene?
The canonical SMILES for [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene is C#C/C=C(\C=C/C)Sc1ccccc1.
What is the InChIKey of [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene?
The InChIKey is MZGUMJFWXIBHKH-FIOFKEMQSA-N. The full InChI is InChI=1S/C13H12S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h1,4-11H,2H3/b9-4-,12-8+.
What are the key properties of [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene?
[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene has a molecular weight of 200.31 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene is sourced from PubChem (CID 138750453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).