2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane

C20H22O2S — CID 145435778

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane
SMILESCc1c(C#CS(C)(C)C)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22O2S/c1-15-16(10-13-23(2,3)4)6-5-7-18(15)17-8-9-19-20(14-17)22-12-11-21-19/h5-9,14H,11-12H2,1-4H3
InChIKeyKQPJEFVVOZVGOU-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.44
Rot. Bonds1

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane (PubChem CID 145435778) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane
PubChem CID145435778
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane
SMILESCc1c(C#CS(C)(C)C)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22O2S/c1-15-16(10-13-23(2,3)4)6-5-7-18(15)17-8-9-19-20(14-17)22-12-11-21-19/h5-9,14H,11-12H2,1-4H3
InChIKeyKQPJEFVVOZVGOU-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
6-(2-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 138488049
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
CID 138632484
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369
2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
CID 138555285
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-bis(4-methylphenyl)pyridazine
CID 18874646
7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole
CID 164566293
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridine
CID 90367961
[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
CID 164615298
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane (CID 145435778) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane is Cc1c(C#CS(C)(C)C)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane?
The InChIKey is KQPJEFVVOZVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-15-16(10-13-23(2,3)4)6-5-7-18(15)17-8-9-19-20(14-17)22-12-11-21-19/h5-9,14H,11-12H2,1-4H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane has a molecular weight of 326.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 145435778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).