2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane

C16H18O2S — CID 20696708

IUPAC2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(C#C/C=C/c2ccc(C)cc2)OC1
InChIInChI=1S/C16H18O2S/c1-13-7-9-14(10-8-13)5-3-4-6-16-17-11-15(19-2)12-18-16/h3,5,7-10,15-16H,11-12H2,1-2H3/b5-3+
InChIKeyNTUVDIDNRKUXMN-HWKANZROSA-N
MW274.38 g/mol
LogP3.12
Rot. Bonds2

About 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane

2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane (PubChem CID 20696708) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane
PubChem CID20696708
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(C#C/C=C/c2ccc(C)cc2)OC1
InChIInChI=1S/C16H18O2S/c1-13-7-9-14(10-8-13)5-3-4-6-16-17-11-15(19-2)12-18-16/h3,5,7-10,15-16H,11-12H2,1-2H3/b5-3+
InChIKeyNTUVDIDNRKUXMN-HWKANZROSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6R,6aR)-3,6-bis[2-(4-methylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021555
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132259
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
1-[2-(2,2-dichlorocyclopropyl)ethenyl]-4-methylbenzene
CID 71384042
S-[(E)-2-(4-methylphenyl)ethenyl]thiohydroxylamine
CID 143261626
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
CID 59972496
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane?
The IUPAC name of 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane (CID 20696708) is 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane.
What is the SMILES notation for 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane?
The canonical SMILES for 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane is CSC1COC(C#C/C=C/c2ccc(C)cc2)OC1.
What is the InChIKey of 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane?
The InChIKey is NTUVDIDNRKUXMN-HWKANZROSA-N. The full InChI is InChI=1S/C16H18O2S/c1-13-7-9-14(10-8-13)5-3-4-6-16-17-11-15(19-2)12-18-16/h3,5,7-10,15-16H,11-12H2,1-2H3/b5-3+.
What are the key properties of 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane?
2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane has a molecular weight of 274.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]-5-methylsulfanyl-1,3-dioxane is sourced from PubChem (CID 20696708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).