[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene

C11H12OS — CID 14890215

IUPAC[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-10H,1H3/b9-5+,10-6+
InChIKeyNPOPCINAVCXDOL-NXZHAISVSA-N
MW192.28 g/mol
LogP3.45
Rot. Bonds4

About [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene

[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene (PubChem CID 14890215) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene
PubChem CID14890215
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-10H,1H3/b9-5+,10-6+
InChIKeyNPOPCINAVCXDOL-NXZHAISVSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
2-(Phenylthio)ethanol
CID 69685
Phenyl propyl sulfide
CID 13407
1-(Phenylthio)-2-propanol
CID 99788
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
S-Allylthiobenzene
CID 79180
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Benzene, (butylthio)-
CID 136905
3-Phenylthiopropan-2-one
CID 247129
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene (CID 14890215) is [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene is CO/C=C/C=C/Sc1ccccc1.
What is the InChIKey of [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is NPOPCINAVCXDOL-NXZHAISVSA-N. The full InChI is InChI=1S/C11H12OS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-10H,1H3/b9-5+,10-6+.
What are the key properties of [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene?
[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 192.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 14890215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).