[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene

C12H16O2S — CID 14890214

IUPAC[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
SMILESCOC(/C=C/CSc1ccccc1)OC
InChIInChI=1S/C12H16O2S/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h3-9,12H,10H2,1-2H3/b9-6+
InChIKeyVEWDLPONOOYTKO-RMKNXTFCSA-N
MW224.32 g/mol
LogP2.95
Rot. Bonds6

About [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene

[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene (PubChem CID 14890214) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
PubChem CID14890214
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
SMILESCOC(/C=C/CSc1ccccc1)OC
InChIInChI=1S/C12H16O2S/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h3-9,12H,10H2,1-2H3/b9-6+
InChIKeyVEWDLPONOOYTKO-RMKNXTFCSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10540156
1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene
CID 10634598
alpha-Acetoxyallyl phenyl sulfide
CID 13442280
2-[2-(Phenylthio)prop-2-enoxy]tetrahydropyran
CID 24973546
[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
[(1-Methoxyethyl)sulfanyl]benzene
CID 13358293

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene (CID 14890214) is [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene is COC(/C=C/CSc1ccccc1)OC.
What is the InChIKey of [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene?
The InChIKey is VEWDLPONOOYTKO-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H16O2S/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h3-9,12H,10H2,1-2H3/b9-6+.
What are the key properties of [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene?
[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene has a molecular weight of 224.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene is sourced from PubChem (CID 14890214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).