benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane

C12H12S — CID 145265252

IUPACbenzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane
SMILESC/C=C\C=C\S#Cc1ccccc1
InChIInChI=1S/C12H12S/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h2-10H,1H3/b3-2-,10-7+
InChIKeyJURUEQTWHJWFFX-FIGGESLUSA-N
MW188.29 g/mol
LogP3.82
Rot. Bonds1

About benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane

benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane (PubChem CID 145265252) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane.

Molecular Properties

Compound Namebenzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane
PubChem CID145265252
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Namebenzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane
SMILESC/C=C\C=C\S#Cc1ccccc1
InChIInChI=1S/C12H12S/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h2-10H,1H3/b3-2-,10-7+
InChIKeyJURUEQTWHJWFFX-FIGGESLUSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
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2-phenylethynylbenzene;hydrofluoride
CID 158259923
prop-1-ynylbenzene
CID 142310164
[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene
CID 126693561
hexa-2,4-dienoxybenzene;titanium
CID 87665934
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
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[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]benzene
CID 143684378
[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene
CID 143838245

Frequently Asked Questions

What is the IUPAC name of benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane?
The IUPAC name of benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane (CID 145265252) is benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane.
What is the SMILES notation for benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane?
The canonical SMILES for benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane is C/C=C\C=C\S#Cc1ccccc1.
What is the InChIKey of benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane?
The InChIKey is JURUEQTWHJWFFX-FIGGESLUSA-N. The full InChI is InChI=1S/C12H12S/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h2-10H,1H3/b3-2-,10-7+.
What are the key properties of benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane?
benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane has a molecular weight of 188.29 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidyne-[(1E,3Z)-penta-1,3-dienyl]-λ4-sulfane is sourced from PubChem (CID 145265252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).