1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene

C14H20O2S — CID 10634598

IUPAC1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene
SMILESCOC(/C=C(\C)CSc1ccccc1C)OC
InChIInChI=1S/C14H20O2S/c1-11(9-14(15-3)16-4)10-17-13-8-6-5-7-12(13)2/h5-9,14H,10H2,1-4H3/b11-9+
InChIKeyDACFLYNUNOLXFX-PKNBQFBNSA-N
MW252.38 g/mol
LogP3.65
Rot. Bonds6

About 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene

1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene (PubChem CID 10634598) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene
PubChem CID10634598
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene
SMILESCOC(/C=C(\C)CSc1ccccc1C)OC
InChIInChI=1S/C14H20O2S/c1-11(9-14(15-3)16-4)10-17-13-8-6-5-7-12(13)2/h5-9,14H,10H2,1-4H3/b11-9+
InChIKeyDACFLYNUNOLXFX-PKNBQFBNSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.65
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

{[(2,2-Dimethoxyethyl)sulfanyl]methyl}benzene
CID 238673
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
CID 10632742
1,1-Diethoxy-2-(3-fluoro-4-methylphenylthio)ethane
CID 18691585
2-(2,2-Diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene
CID 171807338
{[(2,2-Diethoxyethyl)sulfanyl]methyl}benzene
CID 271892
1-[(2,2-Diethoxyethyl)thio]-3-methylbenzene
CID 22666466
[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10966576
1-[(R)-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl]-4-methylbenzene
CID 11098407
1-(Dimethoxymethyl)-2-methylsulfanylbenzene
CID 11735760
[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
CID 14890214

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene?
The IUPAC name of 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene (CID 10634598) is 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene.
What is the SMILES notation for 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene?
The canonical SMILES for 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene is COC(/C=C(\C)CSc1ccccc1C)OC.
What is the InChIKey of 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene?
The InChIKey is DACFLYNUNOLXFX-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11(9-14(15-3)16-4)10-17-13-8-6-5-7-12(13)2/h5-9,14H,10H2,1-4H3/b11-9+.
What are the key properties of 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene?
1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene has a molecular weight of 252.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene is sourced from PubChem (CID 10634598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).