1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene

C13H18O3S — CID 23259855

IUPAC1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
SMILESCOC(/C=C(/C)S(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H18O3S/c1-10-5-7-12(8-6-10)17(14)11(2)9-13(15-3)16-4/h5-9,13H,1-4H3/b11-9-
InChIKeyXYDVJBFHBFAYRG-LUAWRHEFSA-N
MW254.35 g/mol
LogP2.63
Rot. Bonds5

About 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene

1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene (PubChem CID 23259855) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
PubChem CID23259855
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
SMILESCOC(/C=C(/C)S(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H18O3S/c1-10-5-7-12(8-6-10)17(14)11(2)9-13(15-3)16-4/h5-9,13H,1-4H3/b11-9-
InChIKeyXYDVJBFHBFAYRG-LUAWRHEFSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
CID 101158711
methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate
CID 67457029
dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
CID 11046026
1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene
CID 101380718
1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
CID 23245902
1-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methylprop-1-enyl]sulfinylbenzene
CID 139250759
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(2S,3S)-2-[(E)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]but-1-enyl]-3-phenyloxirane
CID 10687599
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene (CID 23259855) is 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene is COC(/C=C(/C)S(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene?
The InChIKey is XYDVJBFHBFAYRG-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-5-7-12(8-6-10)17(14)11(2)9-13(15-3)16-4/h5-9,13H,1-4H3/b11-9-.
What are the key properties of 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene?
1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene has a molecular weight of 254.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 23259855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).