5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole

C23H20O2S — CID 135011353

IUPAC5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole
SMILESCc1ccc(SC(/C=C/c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H20O2S/c1-17-7-11-20(12-8-17)26-23(19-5-3-2-4-6-19)14-10-18-9-13-21-22(15-18)25-16-24-21/h2-15,23H,16H2,1H3/b14-10+
InChIKeyKOILJLKTJHXGDX-GXDHUFHOSA-N
MW360.48 g/mol
LogP6.27
Rot. Bonds5

About 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole

5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole (PubChem CID 135011353) has the molecular formula C23H20O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole
PubChem CID135011353
Molecular FormulaC23H20O2S
Molecular Weight360.48 g/mol
Exact Mass360.12
IUPAC Name5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole
SMILESCc1ccc(SC(/C=C/c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H20O2S/c1-17-7-11-20(12-8-17)26-23(19-5-3-2-4-6-19)14-10-18-9-13-21-22(15-18)25-16-24-21/h2-15,23H,16H2,1H3/b14-10+
InChIKeyKOILJLKTJHXGDX-GXDHUFHOSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]sulfanyl-4-methylbenzene
CID 135012077
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 4187359
(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 1047737
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole (CID 135011353) is 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole is Cc1ccc(SC(/C=C/c2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole?
The InChIKey is KOILJLKTJHXGDX-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H20O2S/c1-17-7-11-20(12-8-17)26-23(19-5-3-2-4-6-19)14-10-18-9-13-21-22(15-18)25-16-24-21/h2-15,23H,16H2,1H3/b14-10+.
What are the key properties of 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole?
5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole has a molecular weight of 360.48 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 135011353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).